Daily Papers

Neural architecture search (NAS), the study of automating the discovery of optimal deep neural network architectures for tasks in domains such as computer vision and natural language processing, has seen rapid growth in the machine learning research community. While there have been many recent advancements in NAS, there is still a significant focus on reducing the computational cost incurred when validating discovered architectures by making search more efficient. Evolutionary algorithms, specifically genetic algorithms, have a history of usage in NAS and continue to gain popularity versus other optimization approaches as a highly efficient way to explore the architecture objective space. Most NAS research efforts have centered around computer vision tasks and only recently have other modalities, such as the rapidly growing field of natural language processing, been investigated in depth. In this work, we show how genetic algorithms can be paired with lightly trained objective predictors in an iterative cycle to accelerate multi-objective architectural exploration in a way that works in the modalities of both machine translation and image classification.

Recent advances in Neural Architecture Search (NAS) such as one-shot NAS offer the ability to extract specialized hardware-aware sub-network configurations from a task-specific super-network. While considerable effort has been employed towards improving the first stage, namely, the training of the super-network, the search for derivative high-performing sub-networks is still under-explored. Popular methods decouple the super-network training from the sub-network search and use performance predictors to reduce the computational burden of searching on different hardware platforms. We propose a flexible search framework that automatically and efficiently finds optimal sub-networks that are optimized for different performance metrics and hardware configurations. Specifically, we show how evolutionary algorithms can be paired with lightly trained objective predictors in an iterative cycle to accelerate architecture search in a multi-objective setting for various modalities including machine translation and image classification.

Evaluating image-text alignment while reflecting human preferences across multiple aspects is a significant issue for the development of reliable vision-language applications. It becomes especially crucial in real-world scenarios where multiple valid descriptions exist depending on contexts or user needs. However, research progress is hindered by the lack of comprehensive benchmarks and existing evaluation predictors lacking at least one of these key properties: (1) Alignment with human judgments, (2) Long-sequence processing, (3) Inference efficiency, and (4) Applicability to multi-objective scoring. To address these challenges, we propose a plug-and-play architecture to build a robust predictor, MULTI-TAP (Multi-Objective Task-Aware Predictor), capable of both multi and single-objective scoring. MULTI-TAP can produce a single overall score, utilizing a reward head built on top of a large vision-language model (LVLMs). We show that MULTI-TAP is robust in terms of application to different LVLM architectures, achieving significantly higher performance than existing metrics and even on par with the GPT-4o-based predictor, G-VEval, with a smaller size (7-8B). By training a lightweight ridge regression layer on the frozen hidden states of a pre-trained LVLM, MULTI-TAP can produce fine-grained scores for multiple human-interpretable objectives. MULTI-TAP performs better than VisionREWARD, a high-performing multi-objective reward model, in both performance and efficiency on multi-objective benchmarks and our newly released text-image-to-text dataset, EYE4ALL. Our new dataset, consisting of chosen/rejected human preferences (EYE4ALLPref) and human-annotated fine-grained scores across seven dimensions (EYE4ALLMulti), can serve as a foundation for developing more accessible AI systems by capturing the underlying preferences of users, including blind and low-vision (BLV) individuals.

Recent one-shot Neural Architecture Search algorithms rely on training a hardware-agnostic super-network tailored to a specific task and then extracting efficient sub-networks for different hardware platforms. Popular approaches separate the training of super-networks from the search for sub-networks, often employing predictors to alleviate the computational overhead associated with search. Additionally, certain methods also incorporate the quantization policy within the search space. However, while the quantization policy search for convolutional neural networks is well studied, the extension of these methods to transformers and especially foundation models remains under-explored. In this paper, we demonstrate that by using multi-objective search algorithms paired with lightly trained predictors, we can efficiently search for both the sub-network architecture and the corresponding quantization policy and outperform their respective baselines across different performance objectives such as accuracy, model size, and latency. Specifically, we demonstrate that our approach performs well across both uni-modal (ViT and BERT) and multi-modal (BEiT-3) transformer-based architectures as well as convolutional architectures (ResNet). For certain networks, we demonstrate an improvement of up to 4.80x and 3.44x for latency and model size respectively, without degradation in accuracy compared to the fully quantized INT8 baselines.

One-Shot Neural Architecture Search (NAS) algorithms often rely on training a hardware agnostic super-network for a domain specific task. Optimal sub-networks are then extracted from the trained super-network for different hardware platforms. However, training super-networks from scratch can be extremely time consuming and compute intensive especially for large models that rely on a two-stage training process of pre-training and fine-tuning. State of the art pre-trained models are available for a wide range of tasks, but their large sizes significantly limits their applicability on various hardware platforms. We propose InstaTune, a method that leverages off-the-shelf pre-trained weights for large models and generates a super-network during the fine-tuning stage. InstaTune has multiple benefits. Firstly, since the process happens during fine-tuning, it minimizes the overall time and compute resources required for NAS. Secondly, the sub-networks extracted are optimized for the target task, unlike prior work that optimizes on the pre-training objective. Finally, InstaTune is easy to "plug and play" in existing frameworks. By using multi-objective evolutionary search algorithms along with lightly trained predictors, we find Pareto-optimal sub-networks that outperform their respective baselines across different performance objectives such as accuracy and MACs. Specifically, we demonstrate that our approach performs well across both unimodal (ViT and BERT) and multi-modal (BEiT-3) transformer based architectures.

Despite extensive standardization, diagnostic interviews for mental health disorders encompass substantial subjective judgment. Previous studies have demonstrated that EEG-based neural measures can function as reliable objective correlates of depression, or even predictors of depression and its course. However, their clinical utility has not been fully realized because of 1) the lack of automated ways to deal with the inherent noise associated with EEG data at scale, and 2) the lack of knowledge of which aspects of the EEG signal may be markers of a clinical disorder. Here we adapt an unsupervised pipeline from the recent deep representation learning literature to address these problems by 1) learning a disentangled representation using beta-VAE to denoise the signal, and 2) extracting interpretable features associated with a sparse set of clinical labels using a Symbol-Concept Association Network (SCAN). We demonstrate that our method is able to outperform the canonical hand-engineered baseline classification method on a number of factors, including participant age and depression diagnosis. Furthermore, our method recovers a representation that can be used to automatically extract denoised Event Related Potentials (ERPs) from novel, single EEG trajectories, and supports fast supervised re-mapping to various clinical labels, allowing clinicians to re-use a single EEG representation regardless of updates to the standardized diagnostic system. Finally, single factors of the learned disentangled representations often correspond to meaningful markers of clinical factors, as automatically detected by SCAN, allowing for human interpretability and post-hoc expert analysis of the recommendations made by the model.

Supervised fine-tuning (SFT) is the standard approach for post-training large language models (LLMs), yet it often shows limited generalization. We trace this limitation to its default training objective: negative log likelihood (NLL). While NLL is classically optimal when training from scratch, post-training operates in a different paradigm and could violate its optimality assumptions, where models already encode task-relevant priors and supervision can be long and noisy. To this end, we study a general family of probability-based objectives and characterize their effectiveness under different conditions. Through comprehensive experiments and extensive ablation studies across 7 model backbones, 14 benchmarks, and 3 domains, we uncover a critical dimension that governs objective behavior: the model-capability continuum. Near the model-strong end, prior-leaning objectives that downweight low-probability tokens (e.g., -p, -p^{10}, thresholded variants) consistently outperform NLL; toward the model-weak end, NLL dominates; in between, no single objective prevails. Our theoretical analysis further elucidates how objectives trade places across the continuum, providing a principled foundation for adapting objectives to model capability. Our code is available at https://github.com/GaotangLi/Beyond-Log-Likelihood.

There often is a dilemma between ease of optimization and robust out-of-distribution (OoD) generalization. For instance, many OoD methods rely on penalty terms whose optimization is challenging. They are either too strong to optimize reliably or too weak to achieve their goals. We propose to initialize the networks with a rich representation containing a palette of potentially useful features, ready to be used by even simple models. On the one hand, a rich representation provides a good initialization for the optimizer. On the other hand, it also provides an inductive bias that helps OoD generalization. Such a representation is constructed with the Rich Feature Construction (RFC) algorithm, also called the Bonsai algorithm, which consists of a succession of training episodes. During discovery episodes, we craft a multi-objective optimization criterion and its associated datasets in a manner that prevents the network from using the features constructed in the previous iterations. During synthesis episodes, we use knowledge distillation to force the network to simultaneously represent all the previously discovered features. Initializing the networks with Bonsai representations consistently helps six OoD methods achieve top performance on ColoredMNIST benchmark. The same technique substantially outperforms comparable results on the Wilds Camelyon17 task, eliminates the high result variance that plagues other methods, and makes hyperparameter tuning and model selection more reliable.

Self-supervision may boost model performance in downstream tasks. However, there is no principled way of selecting the self-supervised objectives that yield the most adaptable models. Here, we study this problem on daily time-series data generated from wearable sensors used to detect onset of influenza-like illness (ILI). We first show that using self-supervised learning to predict next-day time-series values allows us to learn rich representations which can be adapted to perform accurate ILI prediction. Second, we perform an empirical analysis of three different self-supervised objectives to assess their adaptability to ILI prediction. Our results show that predicting the next day's resting heart rate or time-in-bed during sleep provides better representations for ILI prediction. These findings add to previous work demonstrating the practical application of self-supervised learning from activity data to improve health predictions.

We consider the general class of time-homogeneous stochastic dynamical systems, both discrete and continuous, and study the problem of learning a representation of the state that faithfully captures its dynamics. This is instrumental to learning the transfer operator or the generator of the system, which in turn can be used for numerous tasks, such as forecasting and interpreting the system dynamics. We show that the search for a good representation can be cast as an optimization problem over neural networks. Our approach is supported by recent results in statistical learning theory, highlighting the role of approximation error and metric distortion in the learning problem. The objective function we propose is associated with projection operators from the representation space to the data space, overcomes metric distortion, and can be empirically estimated from data. In the discrete-time setting, we further derive a relaxed objective function that is differentiable and numerically well-conditioned. We compare our method against state-of-the-art approaches on different datasets, showing better performance across the board.

This paper proposes a method for the automatic creation of variables (in the case of regression) that complement the information contained in the initial input vector. The method works as a pre-processing step in which the continuous values of the variable to be regressed are discretized into a set of intervals which are then used to define value thresholds. Then classifiers are trained to predict whether the value to be regressed is less than or equal to each of these thresholds. The different outputs of the classifiers are then concatenated in the form of an additional vector of variables that enriches the initial vector of the regression problem. The implemented system can thus be considered as a generic pre-processing tool. We tested the proposed enrichment method with 5 types of regressors and evaluated it in 33 regression datasets. Our experimental results confirm the interest of the approach.

As Learning-to-Rank (LTR) approaches primarily seek to improve ranking quality, their output scores are not scale-calibrated by design. This fundamentally limits LTR usage in score-sensitive applications. Though a simple multi-objective approach that combines a regression and a ranking objective can effectively learn scale-calibrated scores, we argue that the two objectives are not necessarily compatible, which makes the trade-off less ideal for either of them. In this paper, we propose a practical regression compatible ranking (RCR) approach that achieves a better trade-off, where the two ranking and regression components are proved to be mutually aligned. Although the same idea applies to ranking with both binary and graded relevance, we mainly focus on binary labels in this paper. We evaluate the proposed approach on several public LTR benchmarks and show that it consistently achieves either best or competitive result in terms of both regression and ranking metrics, and significantly improves the Pareto frontiers in the context of multi-objective optimization. Furthermore, we evaluated the proposed approach on YouTube Search and found that it not only improved the ranking quality of the production pCTR model, but also brought gains to the click prediction accuracy. The proposed approach has been successfully deployed in the YouTube production system.

The goal of this article is to provide an introduction to the desirability function approach to multi-objective optimization (direct and surrogate model-based), and multi-objective hyperparameter tuning. This work is based on the paper by Kuhn (2016). It presents a `Python` implementation of Kuhn's `R` package `desirability`. The `Python` package `spotdesirability` is available as part of the `sequential parameter optimization` framework. After a brief introduction to the desirability function approach is presented, three examples are given that demonstrate how to use the desirability functions for classical optimization, surrogate-model based optimization, and hyperparameter tuning.

Machine learning models are often used to inform real world risk assessment tasks: predicting consumer default risk, predicting whether a person suffers from a serious illness, or predicting a person's risk to appear in court. Given multiple models that perform almost equally well for a prediction task, to what extent do predictions vary across these models? If predictions are relatively consistent for similar models, then the standard approach of choosing the model that optimizes a penalized loss suffices. But what if predictions vary significantly for similar models? In machine learning, this is referred to as predictive multiplicity i.e. the prevalence of conflicting predictions assigned by near-optimal competing models. In this paper, we present a framework for measuring predictive multiplicity in probabilistic classification (predicting the probability of a positive outcome). We introduce measures that capture the variation in risk estimates over the set of competing models, and develop optimization-based methods to compute these measures efficiently and reliably for convex empirical risk minimization problems. We demonstrate the incidence and prevalence of predictive multiplicity in real-world tasks. Further, we provide insight into how predictive multiplicity arises by analyzing the relationship between predictive multiplicity and data set characteristics (outliers, separability, and majority-minority structure). Our results emphasize the need to report predictive multiplicity more widely.

Prediction problems often admit competing models that perform almost equally well. This effect challenges key assumptions in machine learning when competing models assign conflicting predictions. In this paper, we define predictive multiplicity as the ability of a prediction problem to admit competing models with conflicting predictions. We introduce formal measures to evaluate the severity of predictive multiplicity and develop integer programming tools to compute them exactly for linear classification problems. We apply our tools to measure predictive multiplicity in recidivism prediction problems. Our results show that real-world datasets may admit competing models that assign wildly conflicting predictions, and motivate the need to measure and report predictive multiplicity in model development.

The ability to predict upcoming events has been hypothesized to comprise a key aspect of natural and machine cognition. This is supported by trends in deep reinforcement learning (RL), where self-supervised auxiliary objectives such as prediction are widely used to support representation learning and improve task performance. Here, we study the effects predictive auxiliary objectives have on representation learning across different modules of an RL system and how these mimic representational changes observed in the brain. We find that predictive objectives improve and stabilize learning particularly in resource-limited architectures, and we identify settings where longer predictive horizons better support representational transfer. Furthermore, we find that representational changes in this RL system bear a striking resemblance to changes in neural activity observed in the brain across various experiments. Specifically, we draw a connection between the auxiliary predictive model of the RL system and hippocampus, an area thought to learn a predictive model to support memory-guided behavior. We also connect the encoder network and the value learning network of the RL system to visual cortex and striatum in the brain, respectively. This work demonstrates how representation learning in deep RL systems can provide an interpretable framework for modeling multi-region interactions in the brain. The deep RL perspective taken here also suggests an additional role of the hippocampus in the brain -- that of an auxiliary learning system that benefits representation learning in other regions.

Personalized treatment effect estimates are often of interest in high-stakes applications -- thus, before deploying a model estimating such effects in practice, one needs to be sure that the best candidate from the ever-growing machine learning toolbox for this task was chosen. Unfortunately, due to the absence of counterfactual information in practice, it is usually not possible to rely on standard validation metrics for doing so, leading to a well-known model selection dilemma in the treatment effect estimation literature. While some solutions have recently been investigated, systematic understanding of the strengths and weaknesses of different model selection criteria is still lacking. In this paper, instead of attempting to declare a global `winner', we therefore empirically investigate success- and failure modes of different selection criteria. We highlight that there is a complex interplay between selection strategies, candidate estimators and the data used for comparing them, and provide interesting insights into the relative (dis)advantages of different criteria alongside desiderata for the design of further illuminating empirical studies in this context.

Predictive multiplicity refers to the phenomenon in which classification tasks may admit multiple competing models that achieve almost-equally-optimal performance, yet generate conflicting outputs for individual samples. This presents significant concerns, as it can potentially result in systemic exclusion, inexplicable discrimination, and unfairness in practical applications. Measuring and mitigating predictive multiplicity, however, is computationally challenging due to the need to explore all such almost-equally-optimal models, known as the Rashomon set, in potentially huge hypothesis spaces. To address this challenge, we propose a novel framework that utilizes dropout techniques for exploring models in the Rashomon set. We provide rigorous theoretical derivations to connect the dropout parameters to properties of the Rashomon set, and empirically evaluate our framework through extensive experimentation. Numerical results show that our technique consistently outperforms baselines in terms of the effectiveness of predictive multiplicity metric estimation, with runtime speedup up to 20times sim 5000times. With efficient Rashomon set exploration and metric estimation, mitigation of predictive multiplicity is then achieved through dropout ensemble and model selection.

Large language models are being widely used across industries to generate content that contributes directly to key performance metrics, such as conversion rates. Pretrained models, however, often fall short when it comes to aligning with human preferences or optimizing for business objectives. As a result, fine-tuning with good-quality labeled data is essential to guide models to generate content that achieves better results. Controlled experiments, like A/B tests, can provide such data, but they are often expensive and come with significant engineering and logistical challenges. Meanwhile, companies have access to a vast amount of historical (observational) data that remains underutilized. In this work, we study the challenges and opportunities of fine-tuning LLMs using observational data. We show that while observational outcomes can provide valuable supervision, directly fine-tuning models on such data can lead them to learn spurious correlations. We present empirical evidence of this issue using various real-world datasets and propose DeconfoundLM, a method that explicitly removes the effect of known confounders from reward signals. Using simulation experiments, we demonstrate that DeconfoundLM improves the recovery of causal relationships and mitigates failure modes found in fine-tuning methods that ignore or naively incorporate confounding variables. Our findings highlight that while observational data presents risks, with the right causal corrections, it can be a powerful source of signal for LLM alignment. Please refer to the project page for code and related resources.

To achieve the highest perceptual quality, state-of-the-art diffusion models are optimized with objectives that typically look very different from the maximum likelihood and the Evidence Lower Bound (ELBO) objectives. In this work, we reveal that diffusion model objectives are actually closely related to the ELBO. Specifically, we show that all commonly used diffusion model objectives equate to a weighted integral of ELBOs over different noise levels, where the weighting depends on the specific objective used. Under the condition of monotonic weighting, the connection is even closer: the diffusion objective then equals the ELBO, combined with simple data augmentation, namely Gaussian noise perturbation. We show that this condition holds for a number of state-of-the-art diffusion models. In experiments, we explore new monotonic weightings and demonstrate their effectiveness, achieving state-of-the-art FID scores on the high-resolution ImageNet benchmark.

Time Series Forecasting has been an active area of research due to its many applications ranging from network usage prediction, resource allocation, anomaly detection, and predictive maintenance. Numerous publications published in the last five years have proposed diverse sets of objective loss functions to address cases such as biased data, long-term forecasting, multicollinear features, etc. In this paper, we have summarized 14 well-known regression loss functions commonly used for time series forecasting and listed out the circumstances where their application can aid in faster and better model convergence. We have also demonstrated how certain categories of loss functions perform well across all data sets and can be considered as a baseline objective function in circumstances where the distribution of the data is unknown. Our code is available at GitHub: https://github.com/aryan-jadon/Regression-Loss-Functions-in-Time-Series-Forecasting-Tensorflow.

Automated model selection is often proposed to users to choose which machine learning model (or method) to apply to a given regression task. In this paper, we show that combining different regression models can yield better results than selecting a single ('best') regression model, and outline an efficient method that obtains optimally weighted convex linear combination from a heterogeneous set of regression models. More specifically, in this paper, a heuristic weight optimization, used in a preceding conference paper, is replaced by an exact optimization algorithm using convex quadratic programming. We prove convexity of the quadratic programming formulation for the straightforward formulation and for a formulation with weighted data points. The novel weight optimization is not only (more) exact but also more efficient. The methods we develop in this paper are implemented and made available via github-open source. They can be executed on commonly available hardware and offer a transparent and easy to interpret interface. The results indicate that the approach outperforms model selection methods on a range of data sets, including data sets with mixed variable type from drug discovery applications.

Prediction is an appealing objective for self-supervised learning of behavioral skills, particularly for autonomous robots. However, effectively utilizing predictive models for control, especially with raw image inputs, poses a number of major challenges. How should the predictions be used? What happens when they are inaccurate? In this paper, we tackle these questions by proposing a method for learning robotic skills from raw image observations, using only autonomously collected experience. We show that even an imperfect model can complete complex tasks if it can continuously retry, but this requires the model to not lose track of the objective (e.g., the object of interest). To enable a robot to continuously retry a task, we devise a self-supervised algorithm for learning image registration, which can keep track of objects of interest for the duration of the trial. We demonstrate that this idea can be combined with a video-prediction based controller to enable complex behaviors to be learned from scratch using only raw visual inputs, including grasping, repositioning objects, and non-prehensile manipulation. Our real-world experiments demonstrate that a model trained with 160 robot hours of autonomously collected, unlabeled data is able to successfully perform complex manipulation tasks with a wide range of objects not seen during training.

In many applications of machine learning, like drug discovery and material design, the goal is to generate candidates that simultaneously maximize a set of objectives. As these objectives are often conflicting, there is no single candidate that simultaneously maximizes all objectives, but rather a set of Pareto-optimal candidates where one objective cannot be improved without worsening another. Moreover, in practice, these objectives are often under-specified, making the diversity of candidates a key consideration. The existing multi-objective optimization methods focus predominantly on covering the Pareto front, failing to capture diversity in the space of candidates. Motivated by the success of GFlowNets for generation of diverse candidates in a single objective setting, in this paper we consider Multi-Objective GFlowNets (MOGFNs). MOGFNs consist of a novel Conditional GFlowNet which models a family of single-objective sub-problems derived by decomposing the multi-objective optimization problem. Our work is the first to empirically demonstrate conditional GFlowNets. Through a series of experiments on synthetic and benchmark tasks, we empirically demonstrate that MOGFNs outperform existing methods in terms of Hypervolume, R2-distance and candidate diversity. We also demonstrate the effectiveness of MOGFNs over existing methods in active learning settings. Finally, we supplement our empirical results with a careful analysis of each component of MOGFNs.

We develop a method for generating causal post-hoc explanations of black-box classifiers based on a learned low-dimensional representation of the data. The explanation is causal in the sense that changing learned latent factors produces a change in the classifier output statistics. To construct these explanations, we design a learning framework that leverages a generative model and information-theoretic measures of causal influence. Our objective function encourages both the generative model to faithfully represent the data distribution and the latent factors to have a large causal influence on the classifier output. Our method learns both global and local explanations, is compatible with any classifier that admits class probabilities and a gradient, and does not require labeled attributes or knowledge of causal structure. Using carefully controlled test cases, we provide intuition that illuminates the function of our objective. We then demonstrate the practical utility of our method on image recognition tasks.

LLM-as-a-Judge (LLMaaJ) now underpins scalable evaluation, yet we lack a decisive test of a judge's qualification: can it recover a conversation's latent objective and know when that inference is trustworthy? LLMs degrade under irrelevant or long context; multi-turn jailbreaks further hide goals across turns. We introduce ObjexMT, a benchmark for objective extraction and metacognition. Given a multi-turn transcript, a model must return a one-sentence base objective and a self-reported confidence. Accuracy is computed via LLM-judge semantic similarity to gold objectives, converted to binary correctness by a single human-aligned threshold calibrated once on N = 100 items (tau^*=0.61). Metacognition is evaluated with ECE, Brier, Wrong-at-High-Conf, and risk-coverage. Across gpt-4.1, claude-sonnet-4, and Qwen3-235B-A22B-FP8 on SafeMTData_Attack600, SafeMTData_1K, MHJ, and CoSafe, claude-sonnet-4 attains the best objective-extraction accuracy (0.515) and calibration (ECE 0.296; Brier 0.324); gpt-4.1 and Qwen3-235B-A22B-FP8 tie at 0.441 but are overconfident (mean confidence approx0.88 vs. accuracy approx0.44; Wrong-at-0.90 approx48-52%). Performance varies by dataset (approx0.167-0.865). ObjexMT thus supplies an actionable test for LLM judges: when objectives are not explicit, judges often misinfer them with high confidence. We recommend exposing objectives when feasible and gating decisions by confidence otherwise. Code and data at https://github.com/hyunjun1121/ObjexMT_dataset.

Machine learning systems often experience a distribution shift between training and testing. In this paper, we introduce a simple variational objective whose optima are exactly the set of all representations on which risk minimizers are guaranteed to be robust to any distribution shift that preserves the Bayes predictor, e.g., covariate shifts. Our objective has two components. First, a representation must remain discriminative for the task, i.e., some predictor must be able to simultaneously minimize the source and target risk. Second, the representation's marginal support needs to be the same across source and target. We make this practical by designing self-supervised objectives that only use unlabelled data and augmentations to train robust representations. Our objectives give insights into the robustness of CLIP, and further improve CLIP's representations to achieve SOTA results on DomainBed.

The goal of predictive data attribution is to estimate how adding or removing a given set of training datapoints will affect model predictions. In convex settings, this goal is straightforward (i.e., via the infinitesimal jackknife). In large-scale (non-convex) settings, however, existing methods are far less successful -- current methods' estimates often only weakly correlate with ground truth. In this work, we present a new data attribution method (MAGIC) that combines classical methods and recent advances in metadifferentiation to (nearly) optimally estimate the effect of adding or removing training data on model predictions.

Seven years ago, researchers proposed a postprocessing method to equalize the error rates of a model across different demographic groups. The work launched hundreds of papers purporting to improve over the postprocessing baseline. We empirically evaluate these claims through thousands of model evaluations on several tabular datasets. We find that the fairness-accuracy Pareto frontier achieved by postprocessing contains all other methods we were feasibly able to evaluate. In doing so, we address two common methodological errors that have confounded previous observations. One relates to the comparison of methods with different unconstrained base models. The other concerns methods achieving different levels of constraint relaxation. At the heart of our study is a simple idea we call unprocessing that roughly corresponds to the inverse of postprocessing. Unprocessing allows for a direct comparison of methods using different underlying models and levels of relaxation.

In this research, we compare four different evaluation methods in coevolution on the Majority Function problem. The size of the problem is selected such that evaluation against all possible test cases is feasible. Two measures are used for the comparisons, i.e., the objective fitness derived from evaluating solutions against all test cases, and the objective fitness correlation (OFC), which is defined as the correlation coefficient between subjective and objective fitness. The results of our experiments suggest that a combination of average score and weighted informativeness may provide a more accurate evaluation in coevolution. In order to confirm this difference, a series of t-tests on the preference between each pair of the evaluation methods is performed. The resulting significance is affirmative, and the tests for two quality measures show similar preference on four evaluation methods. %This study is the first time OFC is actually computed on a real problem. Experiments on Majority Function problems with larger sizes and Parity problems are in progress, and their results will be added in the final version.

Motivation The genotype assignment problem consists of predicting, from the genotype of an individual, which of a known set of populations it originated from. The problem arises in a variety of contexts, including wildlife forensics, invasive species detection and biodiversity monitoring. Existing approaches perform well under ideal conditions but are sensitive to a variety of common violations of the assumptions they rely on. Results In this article, we introduce Mycorrhiza, a machine learning approach for the genotype assignment problem. Our algorithm makes use of phylogenetic networks to engineer features that encode the evolutionary relationships among samples. Those features are then used as input to a Random Forests classifier. The classification accuracy was assessed on multiple published empirical SNP, microsatellite or consensus sequence datasets with wide ranges of size, geographical distribution and population structure and on simulated datasets. It compared favorably against widely used assessment tests or mixture analysis methods such as STRUCTURE and Admixture, and against another machine-learning based approach using principal component analysis for dimensionality reduction. Mycorrhiza yields particularly significant gains on datasets with a large average fixation index (FST) or deviation from the Hardy-Weinberg equilibrium. Moreover, the phylogenetic network approach estimates mixture proportions with good accuracy.

A major technique in learning-augmented online algorithms is combining multiple algorithms or predictors. Since the performance of each predictor may vary over time, it is desirable to use not the single best predictor as a benchmark, but rather a dynamic combination which follows different predictors at different times. We design algorithms that combine predictions and are competitive against such dynamic combinations for a wide class of online problems, namely, metrical task systems. Against the best (in hindsight) unconstrained combination of ell predictors, we obtain a competitive ratio of O(ell^2), and show that this is best possible. However, for a benchmark with slightly constrained number of switches between different predictors, we can get a (1+epsilon)-competitive algorithm. Moreover, our algorithms can be adapted to access predictors in a bandit-like fashion, querying only one predictor at a time. An unexpected implication of one of our lower bounds is a new structural insight about covering formulations for the k-server problem.

This paper considers the problem of variable selection allowing for parameter instability. It distinguishes between signal and pseudo-signal variables that are correlated with the target variable, and noise variables that are not, and investigate the asymptotic properties of the One Covariate at a Time Multiple Testing (OCMT) method proposed by Chudik et al. (2018) under parameter insatiability. It is established that OCMT continues to asymptotically select an approximating model that includes all the signals and none of the noise variables. Properties of post selection regressions are also investigated, and in-sample fit of the selected regression is shown to have the oracle property. The theoretical results support the use of unweighted observations at the selection stage of OCMT, whilst applying down-weighting of observations only at the forecasting stage. Monte Carlo and empirical applications show that OCMT without down-weighting at the selection stage yields smaller mean squared forecast errors compared to Lasso, Adaptive Lasso, and boosting.

Evaluating neural network performance is critical to deep neural network design but a costly procedure. Neural predictors provide an efficient solution by treating architectures as samples and learning to estimate their performance on a given task. However, existing predictors are task-dependent, predominantly estimating neural network performance on image classification benchmarks. They are also search-space dependent; each predictor is designed to make predictions for a specific architecture search space with predefined topologies and set of operations. In this paper, we propose a novel All-in-One Predictor (AIO-P), which aims to pretrain neural predictors on architecture examples from multiple, separate computer vision (CV) task domains and multiple architecture spaces, and then transfer to unseen downstream CV tasks or neural architectures. We describe our proposed techniques for general graph representation, efficient predictor pretraining and knowledge infusion techniques, as well as methods to transfer to downstream tasks/spaces. Extensive experimental results show that AIO-P can achieve Mean Absolute Error (MAE) and Spearman's Rank Correlation (SRCC) below 1% and above 0.5, respectively, on a breadth of target downstream CV tasks with or without fine-tuning, outperforming a number of baselines. Moreover, AIO-P can directly transfer to new architectures not seen during training, accurately rank them and serve as an effective performance estimator when paired with an algorithm designed to preserve performance while reducing FLOPs.

Recently, influence functions present an apparatus for achieving explainability for deep neural models by quantifying the perturbation of individual train instances that might impact a test prediction. Our objectives in this paper are twofold. First we incorporate influence functions as a feedback into the model to improve its performance. Second, in a dataset extension exercise, using influence functions to automatically identify data points that have been initially `silver' annotated by some existing method and need to be cross-checked (and corrected) by annotators to improve the model performance. To meet these objectives, in this paper, we introduce InfFeed, which uses influence functions to compute the influential instances for a target instance. Toward the first objective, we adjust the label of the target instance based on its influencer(s) label. In doing this, InfFeed outperforms the state-of-the-art baselines (including LLMs) by a maximum macro F1-score margin of almost 4% for hate speech classification, 3.5% for stance classification, and 3% for irony and 2% for sarcasm detection. Toward the second objective we show that manually re-annotating only those silver annotated data points in the extension set that have a negative influence can immensely improve the model performance bringing it very close to the scenario where all the data points in the extension set have gold labels. This allows for huge reduction of the number of data points that need to be manually annotated since out of the silver annotated extension dataset, the influence function scheme picks up ~1/1000 points that need manual correction.

Within the field of causal inference, we consider the problem of estimating heterogeneous treatment effects from data. We propose and validate a novel approach for learning feature representations to aid the estimation of the conditional average treatment effect or CATE. Our method focuses on an intermediate layer in a neural network trained to predict the outcome from the features. In contrast to previous approaches that encourage the distribution of representations to be treatment-invariant, we leverage a genetic algorithm that optimizes over representations useful for predicting the outcome to select those less useful for predicting the treatment. This allows us to retain information within the features useful for predicting outcome even if that information may be related to treatment assignment. We validate our method on synthetic examples and illustrate its use on a real life dataset.

Checklists are simple decision aids that are often used to promote safety and reliability in clinical applications. In this paper, we present a method to learn checklists for clinical decision support. We represent predictive checklists as discrete linear classifiers with binary features and unit weights. We then learn globally optimal predictive checklists from data by solving an integer programming problem. Our method allows users to customize checklists to obey complex constraints, including constraints to enforce group fairness and to binarize real-valued features at training time. In addition, it pairs models with an optimality gap that can inform model development and determine the feasibility of learning sufficiently accurate checklists on a given dataset. We pair our method with specialized techniques that speed up its ability to train a predictive checklist that performs well and has a small optimality gap. We benchmark the performance of our method on seven clinical classification problems, and demonstrate its practical benefits by training a short-form checklist for PTSD screening. Our results show that our method can fit simple predictive checklists that perform well and that can easily be customized to obey a rich class of custom constraints.

The notion of omnipredictors (Gopalan, Kalai, Reingold, Sharan and Wieder ITCS 2021), suggested a new paradigm for loss minimization. Rather than learning a predictor based on a known loss function, omnipredictors can easily be post-processed to minimize any one of a rich family of loss functions compared with the loss of hypotheses in a class mathcal C. It has been shown that such omnipredictors exist and are implied (for all convex and Lipschitz loss functions) by the notion of multicalibration from the algorithmic fairness literature. In this paper, we introduce omnipredictors for constrained optimization and study their complexity and implications. The notion that we introduce allows the learner to be unaware of the loss function that will be later assigned as well as the constraints that will be later imposed, as long as the subpopulations that are used to define these constraints are known. We show how to obtain omnipredictors for constrained optimization problems, relying on appropriate variants of multicalibration. We also investigate the implications of this notion when the constraints used are so-called group fairness notions.

There has been considerable recent interest in scoring properties on the basis of eviction risk. The success of methods for eviction prediction is typically evaluated using different measures of predictive accuracy. However, the underlying goal of such prediction is to direct appropriate assistance to households that may be at greater risk so they remain stably housed. Thus, we must ask the question of how useful such predictions are in targeting outreach efforts - informing action. In this paper, we investigate this question using a novel dataset that matches information on properties, evictions, and owners. We perform an eviction prediction task to produce risk scores and then use these risk scores to plan targeted outreach policies. We show that the risk scores are, in fact, useful, enabling a theoretical team of caseworkers to reach more eviction-prone properties in the same amount of time, compared to outreach policies that are either neighborhood-based or focus on buildings with a recent history of evictions. We also discuss the importance of neighborhood and ownership features in both risk prediction and targeted outreach.

In natural language processing, a recently popular line of work explores how to best report the experimental results of neural networks. One exemplar publication, titled "Show Your Work: Improved Reporting of Experimental Results," advocates for reporting the expected validation effectiveness of the best-tuned model, with respect to the computational budget. In the present work, we critically examine this paper. As far as statistical generalizability is concerned, we find unspoken pitfalls and caveats with this approach. We analytically show that their estimator is biased and uses error-prone assumptions. We find that the estimator favors negative errors and yields poor bootstrapped confidence intervals. We derive an unbiased alternative and bolster our claims with empirical evidence from statistical simulation. Our codebase is at http://github.com/castorini/meanmax.

We study the problem of online prediction, in which at each time step t, an individual x_t arrives, whose label we must predict. Each individual is associated with various groups, defined based on their features such as age, sex, race etc., which may intersect. Our goal is to make predictions that have regret guarantees not just overall but also simultaneously on each sub-sequence comprised of the members of any single group. Previous work such as [Blum & Lykouris] and [Lee et al] provide attractive regret guarantees for these problems; however, these are computationally intractable on large model classes. We show that a simple modification of the sleeping experts technique of [Blum & Lykouris] yields an efficient reduction to the well-understood problem of obtaining diminishing external regret absent group considerations. Our approach gives similar regret guarantees compared to [Blum & Lykouris]; however, we run in time linear in the number of groups, and are oracle-efficient in the hypothesis class. This in particular implies that our algorithm is efficient whenever the number of groups is polynomially bounded and the external-regret problem can be solved efficiently, an improvement on [Blum & Lykouris]'s stronger condition that the model class must be small. Our approach can handle online linear regression and online combinatorial optimization problems like online shortest paths. Beyond providing theoretical regret bounds, we evaluate this algorithm with an extensive set of experiments on synthetic data and on two real data sets -- Medical costs and the Adult income dataset, both instantiated with intersecting groups defined in terms of race, sex, and other demographic characteristics. We find that uniformly across groups, our algorithm gives substantial error improvements compared to running a standard online linear regression algorithm with no groupwise regret guarantees.

Recommendation systems (RS) aim to provide personalized content, but they face a challenge in unbiased learning due to selection bias, where users only interact with items they prefer. This bias leads to a distorted representation of user preferences, which hinders the accuracy and fairness of recommendations. To address the issue, various methods such as error imputation based, inverse propensity scoring, and doubly robust techniques have been developed. Despite the progress, from the structural causal model perspective, previous debiasing methods in RS assume the independence of the exogenous variables. In this paper, we release this assumption and propose a learning algorithm based on likelihood maximization to learn a prediction model. We first discuss the correlation and difference between unmeasured confounding and our scenario, then we propose a unified method that effectively handles latent exogenous variables. Specifically, our method models the data generation process with latent exogenous variables under mild normality assumptions. We then develop a Monte Carlo algorithm to numerically estimate the likelihood function. Extensive experiments on synthetic datasets and three real-world datasets demonstrate the effectiveness of our proposed method. The code is at https://github.com/WallaceSUI/kdd25-background-variable.

We investigate an experiential learning paradigm for acquiring an internal model of intuitive physics. Our model is evaluated on a real-world robotic manipulation task that requires displacing objects to target locations by poking. The robot gathered over 400 hours of experience by executing more than 100K pokes on different objects. We propose a novel approach based on deep neural networks for modeling the dynamics of robot's interactions directly from images, by jointly estimating forward and inverse models of dynamics. The inverse model objective provides supervision to construct informative visual features, which the forward model can then predict and in turn regularize the feature space for the inverse model. The interplay between these two objectives creates useful, accurate models that can then be used for multi-step decision making. This formulation has the additional benefit that it is possible to learn forward models in an abstract feature space and thus alleviate the need of predicting pixels. Our experiments show that this joint modeling approach outperforms alternative methods.

Combining simple elements from the literature, we define a linear model that is geared toward sparse data, in particular implicit feedback data for recommender systems. We show that its training objective has a closed-form solution, and discuss the resulting conceptual insights. Surprisingly, this simple model achieves better ranking accuracy than various state-of-the-art collaborative-filtering approaches, including deep non-linear models, on most of the publicly available data-sets used in our experiments.

In this paper, we study the predict-then-optimize problem where the output of a machine learning prediction task is used as the input of some downstream optimization problem, say, the objective coefficient vector of a linear program. The problem is also known as predictive analytics or contextual linear programming. The existing approaches largely suffer from either (i) optimization intractability (a non-convex objective function)/statistical inefficiency (a suboptimal generalization bound) or (ii) requiring strong condition(s) such as no constraint or loss calibration. We develop a new approach to the problem called maximum optimality margin which designs the machine learning loss function by the optimality condition of the downstream optimization. The max-margin formulation enjoys both computational efficiency and good theoretical properties for the learning procedure. More importantly, our new approach only needs the observations of the optimal solution in the training data rather than the objective function, which makes it a new and natural approach to the inverse linear programming problem under both contextual and context-free settings; we also analyze the proposed method under both offline and online settings, and demonstrate its performance using numerical experiments.

We present new algorithms for optimizing non-smooth, non-convex stochastic objectives based on a novel analysis technique. This improves the current best-known complexity for finding a (delta,epsilon)-stationary point from O(epsilon^{-4}delta^{-1}) stochastic gradient queries to O(epsilon^{-3}delta^{-1}), which we also show to be optimal. Our primary technique is a reduction from non-smooth non-convex optimization to online learning, after which our results follow from standard regret bounds in online learning. For deterministic and second-order smooth objectives, applying more advanced optimistic online learning techniques enables a new complexity of O(epsilon^{-1.5}delta^{-0.5}). Our techniques also recover all optimal or best-known results for finding epsilon stationary points of smooth or second-order smooth objectives in both stochastic and deterministic settings.

Decision-makers are often experts of their domain and take actions based on their domain knowledge. Doctors, for instance, may prescribe treatments by predicting the likely outcome of each available treatment. Actions of an expert thus naturally encode part of their domain knowledge, and can help make inferences within the same domain: Knowing doctors try to prescribe the best treatment for their patients, we can tell treatments prescribed more frequently are likely to be more effective. Yet in machine learning, the fact that most decision-makers are experts is often overlooked, and "expertise" is seldom leveraged as an inductive bias. This is especially true for the literature on treatment effect estimation, where often the only assumption made about actions is that of overlap. In this paper, we argue that expertise - particularly the type of expertise the decision-makers of a domain are likely to have - can be informative in designing and selecting methods for treatment effect estimation. We formally define two types of expertise, predictive and prognostic, and demonstrate empirically that: (i) the prominent type of expertise in a domain significantly influences the performance of different methods in treatment effect estimation, and (ii) it is possible to predict the type of expertise present in a dataset, which can provide a quantitative basis for model selection.

With the widespread adoption of machine learning systems, the need to curtail their behavior has become increasingly apparent. This is evidenced by recent advancements towards developing models that satisfy robustness, safety, and fairness requirements. These requirements can be imposed (with generalization guarantees) by formulating constrained learning problems that can then be tackled by dual ascent algorithms. Yet, though these algorithms converge in objective value, even in non-convex settings, they cannot guarantee that their outcome is feasible. Doing so requires randomizing over all iterates, which is impractical in virtually any modern applications. Still, final iterates have been observed to perform well in practice. In this work, we address this gap between theory and practice by characterizing the constraint violation of Lagrangian minimizers associated with optimal dual variables, despite lack of convexity. To do this, we leverage the fact that non-convex, finite-dimensional constrained learning problems can be seen as parametrizations of convex, functional problems. Our results show that rich parametrizations effectively mitigate the issue of feasibility in dual methods, shedding light on prior empirical successes of dual learning. We illustrate our findings in fair learning tasks.

Context: Motivation is known to improve performance. In software development in particular, there has been considerable interest in the motivation of contributors to open source. Objective: We identify 11 motivators from the literature (enjoying programming, ownership of code, learning, self use, etc.), and evaluate their relative effect on motivation. Since motivation is an internal subjective feeling, we also analyze the validity of the answers. Method: We conducted a survey with 66 questions on motivation which was completed by 521 developers. Most of the questions used an 11 point scale. We evaluated the validity of the answers validity by comparing related questions, comparing to actual behavior on GitHub, and comparison with the same developer in a follow up survey. Results: Validity problems include moderate correlations between answers to related questions, as well as self promotion and mistakes in the answers. Despite these problems, predictive analysis, investigating how diverse motivators influence the probability of high motivation, provided valuable insights. The correlations between the different motivators are low, implying their independence. High values in all 11 motivators predict increased probability of high motivation. In addition, improvement analysis shows that an increase in most motivators predicts an increase in general motivation.

We develop a method to generate predictive regions that cover a multivariate response variable with a user-specified probability. Our work is composed of two components. First, we use a deep generative model to learn a representation of the response that has a unimodal distribution. Existing multiple-output quantile regression approaches are effective in such cases, so we apply them on the learned representation, and then transform the solution to the original space of the response. This process results in a flexible and informative region that can have an arbitrary shape, a property that existing methods lack. Second, we propose an extension of conformal prediction to the multivariate response setting that modifies any method to return sets with a pre-specified coverage level. The desired coverage is theoretically guaranteed in the finite-sample case for any distribution. Experiments conducted on both real and synthetic data show that our method constructs regions that are significantly smaller compared to existing techniques.

We propose constrained causal Bayesian optimization (cCBO), an approach for finding interventions in a known causal graph that optimize a target variable under some constraints. cCBO first reduces the search space by exploiting the graph structure and, if available, an observational dataset; and then solves the restricted optimization problem by modelling target and constraint quantities using Gaussian processes and by sequentially selecting interventions via a constrained expected improvement acquisition function. We propose different surrogate models that enable to integrate observational and interventional data while capturing correlation among effects with increasing levels of sophistication. We evaluate cCBO on artificial and real-world causal graphs showing successful trade off between fast convergence and percentage of feasible interventions.

Compared to the wide array of advanced Monte Carlo methods supported by modern probabilistic programming languages (PPLs), PPL support for variational inference (VI) is less developed: users are typically limited to a predefined selection of variational objectives and gradient estimators, which are implemented monolithically (and without formal correctness arguments) in PPL backends. In this paper, we propose a more modular approach to supporting variational inference in PPLs, based on compositional program transformation. In our approach, variational objectives are expressed as programs, that may employ first-class constructs for computing densities of and expected values under user-defined models and variational families. We then transform these programs systematically into unbiased gradient estimators for optimizing the objectives they define. Our design enables modular reasoning about many interacting concerns, including automatic differentiation, density accumulation, tracing, and the application of unbiased gradient estimation strategies. Additionally, relative to existing support for VI in PPLs, our design increases expressiveness along three axes: (1) it supports an open-ended set of user-defined variational objectives, rather than a fixed menu of options; (2) it supports a combinatorial space of gradient estimation strategies, many not automated by today's PPLs; and (3) it supports a broader class of models and variational families, because it supports constructs for approximate marginalization and normalization (previously introduced only for Monte Carlo inference). We implement our approach in an extension to the Gen probabilistic programming system (genjax.vi, implemented in JAX), and evaluate on several deep generative modeling tasks, showing minimal performance overhead vs. hand-coded implementations and performance competitive with well-established open-source PPLs.

Recommender systems widely use implicit feedback such as click data because of its general availability. Although the presence of clicks signals the users' preference to some extent, the lack of such clicks does not necessarily indicate a negative response from the users, as it is possible that the users were not exposed to the items (positive-unlabeled problem). This leads to a difficulty in predicting the users' preferences from implicit feedback. Previous studies addressed the positive-unlabeled problem by uniformly upweighting the loss for the positive feedback data or estimating the confidence of each data having relevance information via the EM-algorithm. However, these methods failed to address the missing-not-at-random problem in which popular or frequently recommended items are more likely to be clicked than other items even if a user does not have a considerable interest in them. To overcome these limitations, we first define an ideal loss function to be optimized to realize recommendations that maximize the relevance and propose an unbiased estimator for the ideal loss. Subsequently, we analyze the variance of the proposed unbiased estimator and further propose a clipped estimator that includes the unbiased estimator as a special case. We demonstrate that the clipped estimator is expected to improve the performance of the recommender system, by considering the bias-variance trade-off. We conduct semi-synthetic and real-world experiments and demonstrate that the proposed method largely outperforms the baselines. In particular, the proposed method works better for rare items that are less frequently observed in the training data. The findings indicate that the proposed method can better achieve the objective of recommending items with the highest relevance.

Traditional direct estimation methods are not efficient for domains of a survey population with small sample sizes. To estimate the domain proportions, we combine the direct estimators and the regression-synthetic estimators based on domain-level auxiliary information. For the case of small true proportions, we introduce the design-based linear combination that is a robust alternative to the empirical best linear unbiased predictor (EBLUP) based on the Fay--Herriot model. We also consider an adaptive procedure optimizing a sample-size-dependent composite estimator, which depends on a single parameter for all domains. We imitate the Lithuanian Labor Force Survey, where we estimate the proportions of the unemployed and employed in municipalities. We show where the considered design-based compositions and estimators of their mean square errors are competitive for EBLUP and its accuracy estimation.

We consider a binary classification problem under group fairness constraints, which can be one of Demographic Parity (DP), Equalized Opportunity (EOp), or Equalized Odds (EO). We propose an explicit characterization of Bayes optimal classifier under the fairness constraints, which turns out to be a simple modification rule of the unconstrained classifier. Namely, we introduce a novel instance-level measure of bias, which we call bias score, and the modification rule is a simple linear rule on top of the finite amount of bias scores.Based on this characterization, we develop a post-hoc approach that allows us to adapt to fairness constraints while maintaining high accuracy. In the case of DP and EOp constraints, the modification rule is thresholding a single bias score, while in the case of EO constraints we are required to fit a linear modification rule with 2 parameters. The method can also be applied for composite group-fairness criteria, such as ones involving several sensitive attributes.

Model-based reinforcement learning (MBRL) has been shown to be a powerful framework for data-efficiently learning control of continuous tasks. Recent work in MBRL has mostly focused on using more advanced function approximators and planning schemes, with little development of the general framework. In this paper, we identify a fundamental issue of the standard MBRL framework -- what we call the objective mismatch issue. Objective mismatch arises when one objective is optimized in the hope that a second, often uncorrelated, metric will also be optimized. In the context of MBRL, we characterize the objective mismatch between training the forward dynamics model w.r.t.~the likelihood of the one-step ahead prediction, and the overall goal of improving performance on a downstream control task. For example, this issue can emerge with the realization that dynamics models effective for a specific task do not necessarily need to be globally accurate, and vice versa globally accurate models might not be sufficiently accurate locally to obtain good control performance on a specific task. In our experiments, we study this objective mismatch issue and demonstrate that the likelihood of one-step ahead predictions is not always correlated with control performance. This observation highlights a critical limitation in the MBRL framework which will require further research to be fully understood and addressed. We propose an initial method to mitigate the mismatch issue by re-weighting dynamics model training. Building on it, we conclude with a discussion about other potential directions of research for addressing this issue.

Counterfactual explanations is one of the post-hoc methods used to provide explainability to machine learning models that have been attracting attention in recent years. Most examples in the literature, address the problem of generating post-hoc explanations for black-box machine learning models after the rejection of a loan application. In contrast, in this work, we investigate mathematical programming formulations for scorecard models, a type of interpretable model predominant within the banking industry for lending. The proposed mixed-integer programming formulations combine objective functions to ensure close, realistic and sparse counterfactuals using multi-objective optimization techniques for a binary, probability or continuous outcome. Moreover, we extend these formulations to generate multiple optimal counterfactuals simultaneously while guaranteeing diversity. Experiments on two real-world datasets confirm that the presented approach can generate optimal diverse counterfactuals addressing desired properties with assumable CPU times for practice use.

We present the findings of "The Alzheimer's Disease Prediction Of Longitudinal Evolution" (TADPOLE) Challenge, which compared the performance of 92 algorithms from 33 international teams at predicting the future trajectory of 219 individuals at risk of Alzheimer's disease. Challenge participants were required to make a prediction, for each month of a 5-year future time period, of three key outcomes: clinical diagnosis, Alzheimer's Disease Assessment Scale Cognitive Subdomain (ADAS-Cog13), and total volume of the ventricles. The methods used by challenge participants included multivariate linear regression, machine learning methods such as support vector machines and deep neural networks, as well as disease progression models. No single submission was best at predicting all three outcomes. For clinical diagnosis and ventricle volume prediction, the best algorithms strongly outperform simple baselines in predictive ability. However, for ADAS-Cog13 no single submitted prediction method was significantly better than random guesswork. Two ensemble methods based on taking the mean and median over all predictions, obtained top scores on almost all tasks. Better than average performance at diagnosis prediction was generally associated with the additional inclusion of features from cerebrospinal fluid (CSF) samples and diffusion tensor imaging (DTI). On the other hand, better performance at ventricle volume prediction was associated with inclusion of summary statistics, such as the slope or maxima/minima of biomarkers. TADPOLE's unique results suggest that current prediction algorithms provide sufficient accuracy to exploit biomarkers related to clinical diagnosis and ventricle volume, for cohort refinement in clinical trials for Alzheimer's disease. However, results call into question the usage of cognitive test scores for patient selection and as a primary endpoint in clinical trials.

Recent advancements in meta-learning have enabled the automatic discovery of novel reinforcement learning algorithms parameterized by surrogate objective functions. To improve upon manually designed algorithms, the parameterization of this learned objective function must be expressive enough to represent novel principles of learning (instead of merely recovering already established ones) while still generalizing to a wide range of settings outside of its meta-training distribution. However, existing methods focus on discovering objective functions that, like many widely used objective functions in reinforcement learning, do not take into account the total number of steps allowed for training, or "training horizon". In contrast, humans use a plethora of different learning objectives across the course of acquiring a new ability. For instance, students may alter their studying techniques based on the proximity to exam deadlines and their self-assessed capabilities. This paper contends that ignoring the optimization time horizon significantly restricts the expressive potential of discovered learning algorithms. We propose a simple augmentation to two existing objective discovery approaches that allows the discovered algorithm to dynamically update its objective function throughout the agent's training procedure, resulting in expressive schedules and increased generalization across different training horizons. In the process, we find that commonly used meta-gradient approaches fail to discover such adaptive objective functions while evolution strategies discover highly dynamic learning rules. We demonstrate the effectiveness of our approach on a wide range of tasks and analyze the resulting learned algorithms, which we find effectively balance exploration and exploitation by modifying the structure of their learning rules throughout the agent's lifetime.

We present a new approach for mitigating unfairness in learned classifiers. In particular, we focus on binary classification tasks over individuals from two populations, where, as our criterion for fairness, we wish to achieve similar false positive rates in both populations, and similar false negative rates in both populations. As a proof of concept, we implement our approach and empirically evaluate its ability to achieve both fairness and accuracy, using datasets from the fields of criminal risk assessment, credit, lending, and college admissions.

Machine learning models, such as neural networks, decision trees, random forests, and gradient boosting machines, accept a feature vector, and provide a prediction. These models learn in a supervised fashion where we provide feature vectors mapped to the expected output. It is common practice to engineer new features from the provided feature set. Such engineered features will either augment or replace portions of the existing feature vector. These engineered features are essentially calculated fields based on the values of the other features. Engineering such features is primarily a manual, time-consuming task. Additionally, each type of model will respond differently to different kinds of engineered features. This paper reports empirical research to demonstrate what kinds of engineered features are best suited to various machine learning model types. We provide this recommendation by generating several datasets that we designed to benefit from a particular type of engineered feature. The experiment demonstrates to what degree the machine learning model can synthesize the needed feature on its own. If a model can synthesize a planned feature, it is not necessary to provide that feature. The research demonstrated that the studied models do indeed perform differently with various types of engineered features.

Alignment techniques for LLMs rely on optimizing preference-based objectives -- where these preferences are typically elicited as ordinal, binary choices between responses. Recent work has focused on improving label quality or mitigating particular biases, but we identify a more fundamental limitation: these methods collect the wrong kind of data. We prove an impossibility result: no algorithm relying solely on ordinal comparisons can systematically recover the most preferred model. Intuitively, ordinal data lacks the information needed to resolve tradeoffs -- e.g., fixing a factual error on one prompt versus improving style on another. We show that selecting the optimal model requires recovering preferences over models (rather than just responses), which can only be identified given cardinal feedback about response quality. To address this, we collect and publicly release a dataset of 25,000 cardinal judgments using willingness-to-pay elicitations, a well-established tool from experimental economics. Empirically, we find that incorporating cardinal feedback into preference fine-tuning allows models to prioritize high-impact improvements and outperform ordinal-only methods on downstream benchmarks, such as Arena-Hard.

Supervised machine learning models boast remarkable predictive capabilities. But can you trust your model? Will it work in deployment? What else can it tell you about the world? We want models to be not only good, but interpretable. And yet the task of interpretation appears underspecified. Papers provide diverse and sometimes non-overlapping motivations for interpretability, and offer myriad notions of what attributes render models interpretable. Despite this ambiguity, many papers proclaim interpretability axiomatically, absent further explanation. In this paper, we seek to refine the discourse on interpretability. First, we examine the motivations underlying interest in interpretability, finding them to be diverse and occasionally discordant. Then, we address model properties and techniques thought to confer interpretability, identifying transparency to humans and post-hoc explanations as competing notions. Throughout, we discuss the feasibility and desirability of different notions, and question the oft-made assertions that linear models are interpretable and that deep neural networks are not.

In critical applications, it is vital for classifiers to defer decision-making to humans. We propose a post-hoc method that makes existing classifiers selectively abstain from predicting certain samples. Our abstaining classifier is incentivized to maintain the original accuracy for each sub-population (i.e. no harm) while achieving a set of group fairness definitions to a user specified degree. To this end, we design an Integer Programming (IP) procedure that assigns abstention decisions for each training sample to satisfy a set of constraints. To generalize the abstaining decisions to test samples, we then train a surrogate model to learn the abstaining decisions based on the IP solutions in an end-to-end manner. We analyze the feasibility of the IP procedure to determine the possible abstention rate for different levels of unfairness tolerance and accuracy constraint for achieving no harm. To the best of our knowledge, this work is the first to identify the theoretical relationships between the constraint parameters and the required abstention rate. Our theoretical results are important since a high abstention rate is often infeasible in practice due to a lack of human resources. Our framework outperforms existing methods in terms of fairness disparity without sacrificing accuracy at similar abstention rates.

Self-predictive unsupervised learning methods such as BYOL or SimSiam have shown impressive results, and counter-intuitively, do not collapse to trivial representations. In this work, we aim at exploring the simplest possible mathematical arguments towards explaining the underlying mechanisms behind self-predictive unsupervised learning. We start with the observation that those methods crucially rely on the presence of a predictor network (and stop-gradient). With simple linear algebra, we show that when using a linear predictor, the optimal predictor is close to an orthogonal projection, and propose a general framework based on orthonormalization that enables to interpret and give intuition on why BYOL works. In addition, this framework demonstrates the crucial role of the exponential moving average and stop-gradient operator in BYOL as an efficient orthonormalization mechanism. We use these insights to propose four new closed-form predictor variants of BYOL to support our analysis. Our closed-form predictors outperform standard linear trainable predictor BYOL at 100 and 300 epochs (top-1 linear accuracy on ImageNet).

We seek to identify the most relevant benefits offered by Medicare Advantage Health Plans that drive membership and market share. As an example, we explore plans operating in a single county in New Jersey between 2018 and 2023. A dataset of benefits from publicly available data sources was created and the variance inflation factor was applied to identify the correlation between the extracted features, to avoid multicollinearity and overparameterization problems. We categorized the variable Market Share and used it as a multinomial response variable with three categories: less than 0.3\%, 0.3\% to 1.5\%, and over 1.5\%. Categories were chosen to achieve approximately uniform distribution of plans (47, 60, and 65 respectively). We built a multinomial Lasso model using 5-fold cross-validation to tune the penalty parameter. Lasso forced some features to be dropped from the model, which reduces the risk of overfitting and increases the interpretability of the results. For each category, important variables are different. Certain brands drive market share, as do PPO plans and prescription drug coverage. Benefits, particularly ancillary benefits that are not part of CMS's required benefits, appear to have little influence, while financial terms such as deductibles, copays, and out-of-pocket limits are associated with higher market share. Finally, we evaluated the predictive accuracy of the Lasso model with the test set. The accuracy is 0.76.

Much research in machine learning involves finding appropriate inductive biases (e.g. convolutional neural networks, momentum-based optimizers, transformers) to promote generalization on tasks. However, quantification of the amount of inductive bias associated with these architectures and hyperparameters has been limited. We propose a novel method for efficiently computing the inductive bias required for generalization on a task with a fixed training data budget; formally, this corresponds to the amount of information required to specify well-generalizing models within a specific hypothesis space of models. Our approach involves modeling the loss distribution of random hypotheses drawn from a hypothesis space to estimate the required inductive bias for a task relative to these hypotheses. Unlike prior work, our method provides a direct estimate of inductive bias without using bounds and is applicable to diverse hypothesis spaces. Moreover, we derive approximation error bounds for our estimation approach in terms of the number of sampled hypotheses. Consistent with prior results, our empirical results demonstrate that higher dimensional tasks require greater inductive bias. We show that relative to other expressive model classes, neural networks as a model class encode large amounts of inductive bias. Furthermore, our measure quantifies the relative difference in inductive bias between different neural network architectures. Our proposed inductive bias metric provides an information-theoretic interpretation of the benefits of specific model architectures for certain tasks and provides a quantitative guide to developing tasks requiring greater inductive bias, thereby encouraging the development of more powerful inductive biases.

We consider the problem of weakly supervised object detection, where the training samples are annotated using only image-level labels that indicate the presence or absence of an object category. In order to model the uncertainty in the location of the objects, we employ a dissimilarity coefficient based probabilistic learning objective. The learning objective minimizes the difference between an annotation agnostic prediction distribution and an annotation aware conditional distribution. The main computational challenge is the complex nature of the conditional distribution, which consists of terms over hundreds or thousands of variables. The complexity of the conditional distribution rules out the possibility of explicitly modeling it. Instead, we exploit the fact that deep learning frameworks rely on stochastic optimization. This allows us to use a state of the art discrete generative model that can provide annotation consistent samples from the conditional distribution. Extensive experiments on PASCAL VOC 2007 and 2012 data sets demonstrate the efficacy of our proposed approach.

A variety of recent papers discuss the application of Shapley values, a concept for explaining coalitional games, for feature attribution in machine learning. However, the correct way to connect a machine learning model to a coalitional game has been a source of controversy. The two main approaches that have been proposed differ in the way that they condition on known features, using either (1) an interventional or (2) an observational conditional expectation. While previous work has argued that one of the two approaches is preferable in general, we argue that the choice is application dependent. Furthermore, we argue that the choice comes down to whether it is desirable to be true to the model or true to the data. We use linear models to investigate this choice. After deriving an efficient method for calculating observational conditional expectation Shapley values for linear models, we investigate how correlation in simulated data impacts the convergence of observational conditional expectation Shapley values. Finally, we present two real data examples that we consider to be representative of possible use cases for feature attribution -- (1) credit risk modeling and (2) biological discovery. We show how a different choice of value function performs better in each scenario, and how possible attributions are impacted by modeling choices.

We study regressions with multiple treatments and a set of controls that is flexible enough to purge omitted variable bias. We show that these regressions generally fail to estimate convex averages of heterogeneous treatment effects -- instead, estimates of each treatment's effect are contaminated by non-convex averages of the effects of other treatments. We discuss three estimation approaches that avoid such contamination bias, including the targeting of easiest-to-estimate weighted average effects. A re-analysis of nine empirical applications finds economically and statistically meaningful contamination bias in observational studies; contamination bias in experimental studies is more limited due to smaller variability in propensity scores.

We introduce Feasible Learning (FL), a sample-centric learning paradigm where models are trained by solving a feasibility problem that bounds the loss for each training sample. In contrast to the ubiquitous Empirical Risk Minimization (ERM) framework, which optimizes for average performance, FL demands satisfactory performance on every individual data point. Since any model that meets the prescribed performance threshold is a valid FL solution, the choice of optimization algorithm and its dynamics play a crucial role in shaping the properties of the resulting solutions. In particular, we study a primal-dual approach which dynamically re-weights the importance of each sample during training. To address the challenge of setting a meaningful threshold in practice, we introduce a relaxation of FL that incorporates slack variables of minimal norm. Our empirical analysis, spanning image classification, age regression, and preference optimization in large language models, demonstrates that models trained via FL can learn from data while displaying improved tail behavior compared to ERM, with only a marginal impact on average performance.

In this paper, we introduce the idea of decomposing the residuals of regression with respect to the data instances instead of features. This allows us to determine the effects of each individual instance on the model and each other, and in doing so makes for a model-agnostic method of identifying instances of interest. In doing so, we can also determine the appropriateness of the model and data in the wider context of a given study. The paper focuses on the possible applications that such a framework brings to the relatively unexplored field of instance analysis in the context of Explainable AI tasks.

Machine learning models trained on Earth observation data, such as satellite imagery, have demonstrated significant promise in predicting household-level wealth indices, enabling the creation of high-resolution wealth maps that can be leveraged across multiple causal trials. However, because standard training objectives prioritize overall predictive accuracy, these predictions inherently suffer from shrinkage toward the mean, leading to attenuated estimates of causal treatment effects and limiting their utility in policy. Existing debiasing methods, such as Prediction-Powered Inference, can handle this attenuation bias but require additional fresh ground-truth data at the downstream stage of causal inference, which restricts their applicability in data-scarce environments. Here, we introduce and evaluate two correction methods -- linear calibration correction and Tweedie's correction -- that substantially reduce prediction bias without relying on newly collected labeled data. Linear calibration corrects bias through a straightforward linear transformation derived from held-out calibration data, whereas Tweedie's correction leverages empirical Bayes principles to directly address shrinkage-induced biases by exploiting score functions derived from the model's learning patterns. Through analytical exercises and experiments using Demographic and Health Survey data, we demonstrate that the proposed methods meet or outperform existing approaches that either require (a) adjustments to training pipelines or (b) additional labeled data. These approaches may represent a promising avenue for improving the reliability of causal inference when direct outcome measures are limited or unavailable, enabling a "one map, many trials" paradigm where a single upstream data creation team produces predictions usable by many downstream teams across diverse ML pipelines.

Test-time alignment of Large Language Models (LLMs) to human preferences offers a flexible way to generate responses aligned to diverse objectives without extensive retraining of LLMs. Existing methods achieve alignment to multiple objectives simultaneously (e.g., instruction-following, helpfulness, conciseness) by optimizing their corresponding reward functions. However, they often rely on predefined weights or optimize for averages, sacrificing one objective for another and leading to unbalanced outcomes. To address this, we introduce Robust Multi-Objective Decoding (RMOD), a novel inference-time algorithm that optimizes for improving worst-case rewards. RMOD formalizes the robust decoding problem as a maximin two-player game between reward weights and the sampling policy, solving for the Nash equilibrium. We show that the game reduces to a convex optimization problem to find the worst-case weights, while the best response policy can be computed analytically. We also introduce a practical RMOD variant designed for efficient decoding with contemporary LLMs, incurring minimal computational overhead compared to non-robust Multi-Objective Decoding (MOD) methods. Our experimental results showcase the effectiveness of RMOD in generating responses equitably aligned with diverse objectives, outperforming baselines up to 20%.

The premise of identifiable and causal representation learning is to improve the current representation learning paradigm in terms of generalizability or robustness. Despite recent progress in questions of identifiability, more theoretical results demonstrating concrete advantages of these methods for downstream tasks are needed. In this paper, we consider the task of intervention extrapolation: predicting how interventions affect an outcome, even when those interventions are not observed at training time, and show that identifiable representations can provide an effective solution to this task even if the interventions affect the outcome non-linearly. Our setup includes an outcome Y, observed features X, which are generated as a non-linear transformation of latent features Z, and exogenous action variables A, which influence Z. The objective of intervention extrapolation is to predict how interventions on A that lie outside the training support of A affect Y. Here, extrapolation becomes possible if the effect of A on Z is linear and the residual when regressing Z on A has full support. As Z is latent, we combine the task of intervention extrapolation with identifiable representation learning, which we call Rep4Ex: we aim to map the observed features X into a subspace that allows for non-linear extrapolation in A. We show that the hidden representation is identifiable up to an affine transformation in Z-space, which is sufficient for intervention extrapolation. The identifiability is characterized by a novel constraint describing the linearity assumption of A on Z. Based on this insight, we propose a method that enforces the linear invariance constraint and can be combined with any type of autoencoder. We validate our theoretical findings through synthetic experiments and show that our approach succeeds in predicting the effects of unseen interventions.

Covariates provide valuable information on external factors that influence time series and are critical in many real-world time series forecasting tasks. For example, in retail, covariates may indicate promotions or peak dates such as holiday seasons that heavily influence demand forecasts. Recent advances in pretraining large language model architectures for time series forecasting have led to highly accurate forecasters. However, the majority of these models do not readily use covariates as they are often specific to a certain task or domain. This paper introduces a new method to incorporate covariates into pretrained time series forecasting models. Our proposed approach incorporates covariate information into pretrained forecasting models through modular blocks that inject past and future covariate information, without necessarily modifying the pretrained model in consideration. In order to evaluate our approach, we introduce a benchmark composed of 32 different synthetic datasets with varying dynamics to evaluate the effectivity of forecasting models with covariates. Extensive evaluations on both synthetic and real datasets show that our approach effectively incorporates covariate information into pretrained models, outperforming existing baselines.

Given an algorithmic predictor that is accurate on some source population consisting of strategic human decision subjects, will it remain accurate if the population respond to it? In our setting, an agent or a user corresponds to a sample (X,Y) drawn from a distribution D and will face a model h and its classification result h(X). Agents can modify X to adapt to h, which will incur a distribution shift on (X,Y). Our formulation is motivated by applications where the deployed machine learning models are subjected to human agents, and will ultimately face responsive and interactive data distributions. We formalize the discussions of the transferability of a model by studying how the performance of the model trained on the available source distribution (data) would translate to the performance on its induced domain. We provide both upper bounds for the performance gap due to the induced domain shift, as well as lower bounds for the trade-offs that a classifier has to suffer on either the source training distribution or the induced target distribution. We provide further instantiated analysis for two popular domain adaptation settings, including covariate shift and target shift.

Scoring systems are linear classification models that only require users to add, subtract and multiply a few small numbers in order to make a prediction. These models are in widespread use by the medical community, but are difficult to learn from data because they need to be accurate and sparse, have coprime integer coefficients, and satisfy multiple operational constraints. We present a new method for creating data-driven scoring systems called a Supersparse Linear Integer Model (SLIM). SLIM scoring systems are built by solving an integer program that directly encodes measures of accuracy (the 0-1 loss) and sparsity (the ell_0-seminorm) while restricting coefficients to coprime integers. SLIM can seamlessly incorporate a wide range of operational constraints related to accuracy and sparsity, and can produce highly tailored models without parameter tuning. We provide bounds on the testing and training accuracy of SLIM scoring systems, and present a new data reduction technique that can improve scalability by eliminating a portion of the training data beforehand. Our paper includes results from a collaboration with the Massachusetts General Hospital Sleep Laboratory, where SLIM was used to create a highly tailored scoring system for sleep apnea screening

We introduce a novel class of sample-based explanations we term high-dimensional representers, that can be used to explain the predictions of a regularized high-dimensional model in terms of importance weights for each of the training samples. Our workhorse is a novel representer theorem for general regularized high-dimensional models, which decomposes the model prediction in terms of contributions from each of the training samples: with positive (negative) values corresponding to positive (negative) impact training samples to the model's prediction. We derive consequences for the canonical instances of ell_1 regularized sparse models, and nuclear norm regularized low-rank models. As a case study, we further investigate the application of low-rank models in the context of collaborative filtering, where we instantiate high-dimensional representers for specific popular classes of models. Finally, we study the empirical performance of our proposed methods on three real-world binary classification datasets and two recommender system datasets. We also showcase the utility of high-dimensional representers in explaining model recommendations.

Predictor-based methods have substantially enhanced Neural Architecture Search (NAS) optimization. The efficacy of these predictors is largely influenced by the method of encoding neural network architectures. While traditional encodings used an adjacency matrix describing the graph structure of a neural network, novel encodings embrace a variety of approaches from unsupervised pretraining of latent representations to vectors of zero-cost proxies. In this paper, we categorize and investigate neural encodings from three main types: structural, learned, and score-based. Furthermore, we extend these encodings and introduce unified encodings, that extend NAS predictors to multiple search spaces. Our analysis draws from experiments conducted on over 1.5 million neural network architectures on NAS spaces such as NASBench-101 (NB101), NB201, NB301, Network Design Spaces (NDS), and TransNASBench-101. Building on our study, we present our predictor FLAN: Flow Attention for NAS. FLAN integrates critical insights on predictor design, transfer learning, and unified encodings to enable more than an order of magnitude cost reduction for training NAS accuracy predictors. Our implementation and encodings for all neural networks are open-sourced at https://github.com/abdelfattah-lab/flan_nas{https://github.com/abdelfattah-lab/flan\_nas}.

Predicting simple function classes has been widely used as a testbed for developing theory and understanding of the trained Transformer's in-context learning (ICL) ability. In this paper, we revisit the training of Transformers on linear regression tasks, and different from all the existing literature, we consider a bi-objective prediction task of predicting both the conditional expectation E[Y|X] and the conditional variance Var(Y|X). This additional uncertainty quantification objective provides a handle to (i) better design out-of-distribution experiments to distinguish ICL from in-weight learning (IWL) and (ii) make a better separation between the algorithms with and without using the prior information of the training distribution. Theoretically, we show that the trained Transformer reaches near Bayes-optimum, suggesting the usage of the information of the training distribution. Our method can be extended to other cases. Specifically, with the Transformer's context window S, we prove a generalization bound of mathcal{O}(min{S, T/(n T)}) on n tasks with sequences of length T, providing sharper analysis compared to previous results of mathcal{O}(1/n). Empirically, we illustrate that while the trained Transformer behaves as the Bayes-optimal solution as a natural consequence of supervised training in distribution, it does not necessarily perform a Bayesian inference when facing task shifts, in contrast to the equivalence between these two proposed in many existing literature. We also demonstrate the trained Transformer's ICL ability over covariates shift and prompt-length shift and interpret them as a generalization over a meta distribution.

Foundation models (FMs) trained on electronic health records (EHRs) have shown strong performance on a range of clinical prediction tasks. However, adapting these models to local health systems remains challenging due to limited data availability and resource constraints. In this study, we investigated what these models learn and evaluated the transferability of an FM trained on MIMIC-IV to an institutional EHR dataset at the University of Chicago Medical Center. We assessed their ability to identify outlier patients and examined representation-space patient trajectories in relation to future clinical outcomes. We also evaluated the performance of supervised fine-tuned classifiers on both source and target datasets. Our findings offer insights into the adaptability of FMs across different healthcare systems, highlight considerations for their effective implementation, and provide an empirical analysis of the underlying factors that contribute to their predictive performance.

We address the problem of learning the dynamics of an unknown non-parametric system linking a target and a feature time series. The feature time series is measured on a sparse and irregular grid, while we have access to only a few points of the target time series. Once learned, we can use these dynamics to predict values of the target from the previous values of the feature time series. We frame this task as learning the solution map of a controlled differential equation (CDE). By leveraging the rich theory of signatures, we are able to cast this non-linear problem as a high-dimensional linear regression. We provide an oracle bound on the prediction error which exhibits explicit dependencies on the individual-specific sampling schemes. Our theoretical results are illustrated by simulations which show that our method outperforms existing algorithms for recovering the full time series while being computationally cheap. We conclude by demonstrating its potential on real-world epidemiological data.

Scaling data and compute is critical to the success of machine learning. However, scaling demands predictability: we want methods to not only perform well with more compute or data, but also have their performance be predictable from small-scale runs, without running the large-scale experiment. In this paper, we show that value-based off-policy RL methods are predictable despite community lore regarding their pathological behavior. First, we show that data and compute requirements to attain a given performance level lie on a Pareto frontier, controlled by the updates-to-data (UTD) ratio. By estimating this frontier, we can predict this data requirement when given more compute, and this compute requirement when given more data. Second, we determine the optimal allocation of a total resource budget across data and compute for a given performance and use it to determine hyperparameters that maximize performance for a given budget. Third, this scaling behavior is enabled by first estimating predictable relationships between hyperparameters, which is used to manage effects of overfitting and plasticity loss unique to RL. We validate our approach using three algorithms: SAC, BRO, and PQL on DeepMind Control, OpenAI gym, and IsaacGym, when extrapolating to higher levels of data, compute, budget, or performance.

In observational studies, balancing covariates in different treatment groups is essential to estimate treatment effects. One of the most commonly used methods for such purposes is weighting. The performance of this class of methods usually depends on strong regularity conditions for the underlying model, which might not hold in practice. In this paper, we investigate weighting methods from a functional estimation perspective and argue that the weights needed for covariate balancing could differ from those needed for treatment effects estimation under low regularity conditions. Motivated by this observation, we introduce a new framework of weighting that directly targets the treatment effects estimation. Unlike existing methods, the resulting estimator for a treatment effect under this new framework is a simple kernel-based U-statistic after applying a data-driven transformation to the observed covariates. We characterize the theoretical properties of the new estimators of treatment effects under a nonparametric setting and show that they are able to work robustly under low regularity conditions. The new framework is also applied to several numerical examples to demonstrate its practical merits.

Many recently trained neural networks employ large numbers of parameters to achieve good performance. One may intuitively use the number of parameters required as a rough gauge of the difficulty of a problem. But how accurate are such notions? How many parameters are really needed? In this paper we attempt to answer this question by training networks not in their native parameter space, but instead in a smaller, randomly oriented subspace. We slowly increase the dimension of this subspace, note at which dimension solutions first appear, and define this to be the intrinsic dimension of the objective landscape. The approach is simple to implement, computationally tractable, and produces several suggestive conclusions. Many problems have smaller intrinsic dimensions than one might suspect, and the intrinsic dimension for a given dataset varies little across a family of models with vastly different sizes. This latter result has the profound implication that once a parameter space is large enough to solve a problem, extra parameters serve directly to increase the dimensionality of the solution manifold. Intrinsic dimension allows some quantitative comparison of problem difficulty across supervised, reinforcement, and other types of learning where we conclude, for example, that solving the inverted pendulum problem is 100 times easier than classifying digits from MNIST, and playing Atari Pong from pixels is about as hard as classifying CIFAR-10. In addition to providing new cartography of the objective landscapes wandered by parameterized models, the method is a simple technique for constructively obtaining an upper bound on the minimum description length of a solution. A byproduct of this construction is a simple approach for compressing networks, in some cases by more than 100 times.

Interpretability in machine learning (ML) is crucial for high stakes decisions and troubleshooting. In this work, we provide fundamental principles for interpretable ML, and dispel common misunderstandings that dilute the importance of this crucial topic. We also identify 10 technical challenge areas in interpretable machine learning and provide history and background on each problem. Some of these problems are classically important, and some are recent problems that have arisen in the last few years. These problems are: (1) Optimizing sparse logical models such as decision trees; (2) Optimization of scoring systems; (3) Placing constraints into generalized additive models to encourage sparsity and better interpretability; (4) Modern case-based reasoning, including neural networks and matching for causal inference; (5) Complete supervised disentanglement of neural networks; (6) Complete or even partial unsupervised disentanglement of neural networks; (7) Dimensionality reduction for data visualization; (8) Machine learning models that can incorporate physics and other generative or causal constraints; (9) Characterization of the "Rashomon set" of good models; and (10) Interpretable reinforcement learning. This survey is suitable as a starting point for statisticians and computer scientists interested in working in interpretable machine learning.

Several studies have compared the in-distribution (ID) and out-of-distribution (OOD) performance of models in computer vision and NLP. They report a frequent positive correlation and some surprisingly never even observe an inverse correlation indicative of a necessary trade-off. The possibility of inverse patterns is important to determine whether ID performance can serve as a proxy for OOD generalization capabilities. This paper shows with multiple datasets that inverse correlations between ID and OOD performance do happen in real-world data - not only in theoretical worst-case settings. We also explain theoretically how these cases can arise even in a minimal linear setting, and why past studies could miss such cases due to a biased selection of models. Our observations lead to recommendations that contradict those found in much of the current literature. - High OOD performance sometimes requires trading off ID performance. - Focusing on ID performance alone may not lead to optimal OOD performance. It may produce diminishing (eventually negative) returns in OOD performance. - In these cases, studies on OOD generalization that use ID performance for model selection (a common recommended practice) will necessarily miss the best-performing models, making these studies blind to a whole range of phenomena.

This paper addresses a regression problem in which output label values are the results of sensing the magnitude of a phenomenon. A low value of such labels can mean either that the actual magnitude of the phenomenon was low or that the sensor made an incomplete observation. This leads to a bias toward lower values in labels and the resultant learning because labels may have lower values due to incomplete observations, even if the actual magnitude of the phenomenon was high. Moreover, because an incomplete observation does not provide any tags indicating incompleteness, we cannot eliminate or impute them. To address this issue, we propose a learning algorithm that explicitly models incomplete observations corrupted with an asymmetric noise that always has a negative value. We show that our algorithm is unbiased as if it were learned from uncorrupted data that does not involve incomplete observations. We demonstrate the advantages of our algorithm through numerical experiments.

Learning from preference labels plays a crucial role in fine-tuning large language models. There are several distinct approaches for preference fine-tuning, including supervised learning, on-policy reinforcement learning (RL), and contrastive learning. Different methods come with different implementation tradeoffs and performance differences, and existing empirical findings present different conclusions, for instance, some results show that online RL is quite important to attain good fine-tuning results, while others find (offline) contrastive or even purely supervised methods sufficient. This raises a natural question: what kind of approaches are important for fine-tuning with preference data and why? In this paper, we answer this question by performing a rigorous analysis of a number of fine-tuning techniques on didactic and full-scale LLM problems. Our main finding is that, in general, approaches that use on-policy sampling or attempt to push down the likelihood on certain responses (i.e., employ a "negative gradient") outperform offline and maximum likelihood objectives. We conceptualize our insights and unify methods that use on-policy sampling or negative gradient under a notion of mode-seeking objectives for categorical distributions. Mode-seeking objectives are able to alter probability mass on specific bins of a categorical distribution at a fast rate compared to maximum likelihood, allowing them to relocate masses across bins more effectively. Our analysis prescribes actionable insights for preference fine-tuning of LLMs and informs how data should be collected for maximal improvement.

Understanding why a model makes a certain prediction can be as crucial as the prediction's accuracy in many applications. However, the highest accuracy for large modern datasets is often achieved by complex models that even experts struggle to interpret, such as ensemble or deep learning models, creating a tension between accuracy and interpretability. In response, various methods have recently been proposed to help users interpret the predictions of complex models, but it is often unclear how these methods are related and when one method is preferable over another. To address this problem, we present a unified framework for interpreting predictions, SHAP (SHapley Additive exPlanations). SHAP assigns each feature an importance value for a particular prediction. Its novel components include: (1) the identification of a new class of additive feature importance measures, and (2) theoretical results showing there is a unique solution in this class with a set of desirable properties. The new class unifies six existing methods, notable because several recent methods in the class lack the proposed desirable properties. Based on insights from this unification, we present new methods that show improved computational performance and/or better consistency with human intuition than previous approaches.

Cricket, "a Gentleman's Game", is a prominent sport rising worldwide. Due to the rising competitiveness of the sport, players and team management have become more professional with their approach. Prior studies predicted individual performance or chose the best team but did not highlight the batter's potential. On the other hand, our research aims to evaluate a player's impact while considering his control in various circumstances. This paper seeks to understand the conundrum behind this impactful performance by determining how much control a player has over the circumstances and generating the "Effective Runs",a new measure we propose. We first gathered the fundamental cricket data from open-source datasets; however, variables like pitch, weather, and control were not readily available for all matches. As a result, we compiled our corpus data by analyzing the commentary of the match summaries. This gave us an insight into the particular game's weather and pitch conditions. Furthermore, ball-by-ball inspection from the commentary led us to determine the control of the shots played by the batter. We collected data for the entire One Day International career, up to February 2022, of 3 prominent cricket players: Rohit G Sharma, David A Warner, and Kane S Williamson. Lastly, to prepare the dataset, we encoded, scaled, and split the dataset to train and test Machine Learning Algorithms. We used Multiple Linear Regression (MLR), Polynomial Regression, Support Vector Regression (SVR), Decision Tree Regression, and Random Forest Regression on each player's data individually to train them and predict the Impact the player will have on the game. Multiple Linear Regression and Random Forest give the best predictions accuracy of 90.16 percent and 87.12 percent, respectively.

We investigate the predictability of large language model (LLM) capabilities: given records of past experiments using different model families, numbers of parameters, tasks, and numbers of in-context examples, can we accurately predict LLM performance on new experiment configurations? Answering this question has practical implications for LLM users (e.g., deciding which models to try), developers (e.g., prioritizing evaluation on representative tasks), and the research community (e.g., identifying hard-to-predict capabilities that warrant further investigation). We study the performance prediction problem on experiment records from BIG-bench. On a random train-test split, an MLP-based predictor achieves an R^2 score greater than 95%, indicating the presence of learnable patterns within the experiment records. We then formulate the problem of searching for "small-bench," an informative subset of BIG-bench tasks from which the performance on the full set can be maximally recovered. We find a subset as informative as BIG-bench Hard for evaluating new model families, while being 3times smaller. Additionally, we find competitive subsets by clustering task representations learned by our MLP-based predictor and selecting tasks close to cluster centroids, highlighting the importance of task diversity in constructing "small-bench."

Many political science theories relate to latent variables, but such quantities cannot be observed directly and must instead be estimated from data with inherent uncertainty. In regression models, when a variable is measured with error, its slope coefficient is known to be biased toward zero. We show how measurement error interacts with unique aspects of latent variable estimation, identification restrictions in particular, and demonstrate how common error adjustment strategies can worsen bias. We introduce a method for adjusting coefficients on latent predictors, which reduces bias and typically increases the magnitude of estimated coefficients, often dramatically. We illustrate these dynamics using several different estimation strategies for the latent predictors. Corrected estimates using our proposed method show stronger relationships -- sometimes up to 50% larger -- than those from naive regression. Our findings highlight the importance of considering measurement error in latent predictors and the inadequacy of many commonly used approaches for dealing with this issue.

Recent work has shown that models trained to the same objective, and which achieve similar measures of accuracy on consistent test data, may nonetheless behave very differently on individual predictions. This inconsistency is undesirable in high-stakes contexts, such as medical diagnosis and finance. We show that this inconsistent behavior extends beyond predictions to feature attributions, which may likewise have negative implications for the intelligibility of a model, and one's ability to find recourse for subjects. We then introduce selective ensembles to mitigate such inconsistencies by applying hypothesis testing to the predictions of a set of models trained using randomly-selected starting conditions; importantly, selective ensembles can abstain in cases where a consistent outcome cannot be achieved up to a specified confidence level. We prove that that prediction disagreement between selective ensembles is bounded, and empirically demonstrate that selective ensembles achieve consistent predictions and feature attributions while maintaining low abstention rates. On several benchmark datasets, selective ensembles reach zero inconsistently predicted points, with abstention rates as low 1.5%.

Ranking and scoring are ubiquitous. We consider the setting in which an institution, called a ranker, evaluates a set of individuals based on demographic, behavioral or other characteristics. The final output is a ranking that represents the relative quality of the individuals. While automatic and therefore seemingly objective, rankers can, and often do, discriminate against individuals and systematically disadvantage members of protected groups. This warrants a careful study of the fairness of a ranking scheme. In this paper we propose fairness measures for ranked outputs. We develop a data generation procedure that allows us to systematically control the degree of unfairness in the output, and study the behavior of our measures on these datasets. We then apply our proposed measures to several real datasets, and demonstrate cases of unfairness. Finally, we show preliminary results of incorporating our ranked fairness measures into an optimization framework, and show potential for improving fairness of ranked outputs while maintaining accuracy.

We study the problem of designing models for machine learning tasks defined on sets. In contrast to traditional approach of operating on fixed dimensional vectors, we consider objective functions defined on sets that are invariant to permutations. Such problems are widespread, ranging from estimation of population statistics poczos13aistats, to anomaly detection in piezometer data of embankment dams Jung15Exploration, to cosmology Ntampaka16Dynamical,Ravanbakhsh16ICML1. Our main theorem characterizes the permutation invariant functions and provides a family of functions to which any permutation invariant objective function must belong. This family of functions has a special structure which enables us to design a deep network architecture that can operate on sets and which can be deployed on a variety of scenarios including both unsupervised and supervised learning tasks. We also derive the necessary and sufficient conditions for permutation equivariance in deep models. We demonstrate the applicability of our method on population statistic estimation, point cloud classification, set expansion, and outlier detection.

Most positive and unlabeled data is subject to selection biases. The labeled examples can, for example, be selected from the positive set because they are easier to obtain or more obviously positive. This paper investigates how learning can be ena BHbled in this setting. We propose and theoretically analyze an empirical-risk-based method for incorporating the labeling mechanism. Additionally, we investigate under which assumptions learning is possible when the labeling mechanism is not fully understood and propose a practical method to enable this. Our empirical analysis supports the theoretical results and shows that taking into account the possibility of a selection bias, even when the labeling mechanism is unknown, improves the trained classifiers.

Large Language Models (LLMs) are commonly used as evaluators in various applications, but the reliability of the outcomes remains a challenge. One such challenge is using LLMs-as-judges for direct assessment, i.e., assigning scores from a specified range without any references. We first show that this challenge stems from LLM judge outputs being associated with score range bias, i.e., LLM judge outputs are highly sensitive to pre-defined score ranges, preventing the search for optimal score ranges. We also show that similar biases exist among models from the same family. We then mitigate this bias through contrastive decoding, achieving up to 11.3% relative improvement on average in Spearman correlation with human judgments across different score ranges.

This work introduces MultiTRON, an approach that adapts Pareto front approximation techniques to multi-objective session-based recommender systems using a transformer neural network. Our approach optimizes trade-offs between key metrics such as click-through and conversion rates by training on sampled preference vectors. A significant advantage is that after training, a single model can access the entire Pareto front, allowing it to be tailored to meet the specific requirements of different stakeholders by adjusting an additional input vector that weights the objectives. We validate the model's performance through extensive offline and online evaluation. For broader application and research, the source code is made available at https://github.com/otto-de/MultiTRON. The results confirm the model's ability to manage multiple recommendation objectives effectively, offering a flexible tool for diverse business needs.

Risk scores are simple classification models that let users make quick risk predictions by adding and subtracting a few small numbers. These models are widely used in medicine and criminal justice, but are difficult to learn from data because they need to be calibrated, sparse, use small integer coefficients, and obey application-specific operational constraints. In this paper, we present a new machine learning approach to learn risk scores. We formulate the risk score problem as a mixed integer nonlinear program, and present a cutting plane algorithm for non-convex settings to efficiently recover its optimal solution. We improve our algorithm with specialized techniques to generate feasible solutions, narrow the optimality gap, and reduce data-related computation. Our approach can fit risk scores in a way that scales linearly in the number of samples, provides a certificate of optimality, and obeys real-world constraints without parameter tuning or post-processing. We benchmark the performance benefits of this approach through an extensive set of numerical experiments, comparing to risk scores built using heuristic approaches. We also discuss its practical benefits through a real-world application where we build a customized risk score for ICU seizure prediction in collaboration with the Massachusetts General Hospital.

In the field of algorithmic fairness, significant attention has been put on group fairness criteria, such as Demographic Parity and Equalized Odds. Nevertheless, these objectives, measured as global averages, have raised concerns about persistent local disparities between sensitive groups. In this work, we address the problem of local fairness, which ensures that the predictor is unbiased not only in terms of expectations over the whole population, but also within any subregion of the feature space, unknown at training time. To enforce this objective, we introduce ROAD, a novel approach that leverages the Distributionally Robust Optimization (DRO) framework within a fair adversarial learning objective, where an adversary tries to infer the sensitive attribute from the predictions. Using an instance-level re-weighting strategy, ROAD is designed to prioritize inputs that are likely to be locally unfair, i.e. where the adversary faces the least difficulty in reconstructing the sensitive attribute. Numerical experiments demonstrate the effectiveness of our method: it achieves Pareto dominance with respect to local fairness and accuracy for a given global fairness level across three standard datasets, and also enhances fairness generalization under distribution shift.

State-of-the-art methods for conditional average treatment effect (CATE) estimation make widespread use of representation learning. Here, the idea is to reduce the variance of the low-sample CATE estimation by a (potentially constrained) low-dimensional representation. However, low-dimensional representations can lose information about the observed confounders and thus lead to bias, because of which the validity of representation learning for CATE estimation is typically violated. In this paper, we propose a new, representation-agnostic framework for estimating bounds on the representation-induced confounding bias that comes from dimensionality reduction (or other constraints on the representations) in CATE estimation. First, we establish theoretically under which conditions CATEs are non-identifiable given low-dimensional (constrained) representations. Second, as our remedy, we propose to perform partial identification of CATEs or, equivalently, aim at estimating of lower and upper bounds of the representation-induced confounding bias. We demonstrate the effectiveness of our bounds in a series of experiments. In sum, our framework is of direct relevance in practice where the validity of CATE estimation is of importance.

Self-supervised learning excels at learning representations from large amounts of data. At the same time, generative models offer the complementary property of learning information about the underlying data generation process. In this study, we aim at establishing a principled connection between these two paradigms and highlight the benefits of their complementarity. In particular, we perform an analysis of self-supervised learning objectives, elucidating the underlying probabilistic graphical models and presenting a standardized methodology for their derivation from first principles. The analysis suggests a natural means of integrating self-supervised learning with likelihood-based generative models. We instantiate this concept within the realm of cluster-based self-supervised learning and energy models, introducing a lower bound proven to reliably penalize the most important failure modes and unlocking full unification. Our theoretical findings are substantiated through experiments on synthetic and real-world data, including SVHN, CIFAR10, and CIFAR100, demonstrating that our objective function allows to jointly train a backbone network in a discriminative and generative fashion, consequently outperforming existing self-supervised learning strategies in terms of clustering, generation and out-of-distribution detection performance by a wide margin. We also demonstrate that the solution can be integrated into a neuro-symbolic framework to tackle a simple yet non-trivial instantiation of the symbol grounding problem. The code is publicly available at https://github.com/emsansone/GEDI.

Our motivation is to shed light the performance of the widely popular "R-Learner." Like many other methods for estimating conditional average treatment effects (CATEs), R-Learning can be expressed as a weighted pseudo-outcome regression (POR). Previous comparisons of POR techniques have paid careful attention to the choice of pseudo-outcome transformation. However, we argue that the dominant driver of performance is actually the choice of weights. Specifically, we argue that R-Learning implicitly performs an inverse-variance weighted form of POR. These weights stabilize the regression and allow for convenient simplifications of bias terms.

Motivated by the need to efficiently identify multiple candidates in high trial-and-error cost tasks such as drug discovery, we propose a near-optimal algorithm to identify all ε-best arms (i.e., those at most ε worse than the optimum). Specifically, we introduce LinFACT, an algorithm designed to optimize the identification of all ε-best arms in linear bandits. We establish a novel information-theoretic lower bound on the sample complexity of this problem and demonstrate that LinFACT achieves instance optimality by matching this lower bound up to a logarithmic factor. A key ingredient of our proof is to integrate the lower bound directly into the scaling process for upper bound derivation, determining the termination round and thus the sample complexity. We also extend our analysis to settings with model misspecification and generalized linear models. Numerical experiments, including synthetic and real drug discovery data, demonstrate that LinFACT identifies more promising candidates with reduced sample complexity, offering significant computational efficiency and accelerating early-stage exploratory experiments.

Spurious correlations allow flexible models to predict well during training but poorly on related test distributions. Recent work has shown that models that satisfy particular independencies involving correlation-inducing nuisance variables have guarantees on their test performance. Enforcing such independencies requires nuisances to be observed during training. However, nuisances, such as demographics or image background labels, are often missing. Enforcing independence on just the observed data does not imply independence on the entire population. Here we derive mmd estimators used for invariance objectives under missing nuisances. On simulations and clinical data, optimizing through these estimates achieves test performance similar to using estimators that make use of the full data.

Machine learning models are often personalized with categorical attributes that are protected, sensitive, self-reported, or costly to acquire. In this work, we show models that are personalized with group attributes can reduce performance at a group level. We propose formal conditions to ensure the "fair use" of group attributes in prediction tasks by training one additional model -- i.e., collective preference guarantees to ensure that each group who provides personal data will receive a tailored gain in performance in return. We present sufficient conditions to ensure fair use in empirical risk minimization and characterize failure modes that lead to fair use violations due to standard practices in model development and deployment. We present a comprehensive empirical study of fair use in clinical prediction tasks. Our results demonstrate the prevalence of fair use violations in practice and illustrate simple interventions to mitigate their harm.

Speech foundation models, such as HuBERT and its variants, are pre-trained on large amounts of unlabeled speech data and then used for a range of downstream tasks. These models use a masked prediction objective, where the model learns to predict information about masked input segments from the unmasked context. The choice of prediction targets in this framework impacts their performance on downstream tasks. For instance, models pre-trained with targets that capture prosody learn representations suited for speaker-related tasks, while those pre-trained with targets that capture phonetics learn representations suited for content-related tasks. Moreover, prediction targets can differ in the level of detail they capture. Models pre-trained with targets that encode fine-grained acoustic features perform better on tasks like denoising, while those pre-trained with targets focused on higher-level abstractions are more effective for content-related tasks. Despite the importance of prediction targets, the design choices that affect them have not been thoroughly studied. This work explores the design choices and their impact on downstream task performance. Our results indicate that the commonly used design choices for HuBERT can be suboptimal. We propose approaches to create more informative prediction targets and demonstrate their effectiveness through improvements across various downstream tasks.

The technique of data augmentation (DA) is often used in machine learning for regularization purposes to better generalize under i.i.d. settings. In this work, we present a unifying framework with topics in causal inference to make a case for the use of DA beyond just the i.i.d. setting, but for generalization across interventions as well. Specifically, we argue that when the outcome generating mechanism is invariant to our choice of DA, then such augmentations can effectively be thought of as interventions on the treatment generating mechanism itself. This can potentially help to reduce bias in causal effect estimation arising from hidden confounders. In the presence of such unobserved confounding we typically make use of instrumental variables (IVs) -- sources of treatment randomization that are conditionally independent of the outcome. However, IVs may not be as readily available as DA for many applications, which is the main motivation behind this work. By appropriately regularizing IV based estimators, we introduce the concept of IV-like (IVL) regression for mitigating confounding bias and improving predictive performance across interventions even when certain IV properties are relaxed. Finally, we cast parameterized DA as an IVL regression problem and show that when used in composition can simulate a worst-case application of such DA, further improving performance on causal estimation and generalization tasks beyond what simple DA may offer. This is shown both theoretically for the population case and via simulation experiments for the finite sample case using a simple linear example. We also present real data experiments to support our case.

Representations are at the core of all deep reinforcement learning (RL) methods for both Markov decision processes (MDPs) and partially observable Markov decision processes (POMDPs). Many representation learning methods and theoretical frameworks have been developed to understand what constitutes an effective representation. However, the relationships between these methods and the shared properties among them remain unclear. In this paper, we show that many of these seemingly distinct methods and frameworks for state and history abstractions are, in fact, based on a common idea of self-predictive abstraction. Furthermore, we provide theoretical insights into the widely adopted objectives and optimization, such as the stop-gradient technique, in learning self-predictive representations. These findings together yield a minimalist algorithm to learn self-predictive representations for states and histories. We validate our theories by applying our algorithm to standard MDPs, MDPs with distractors, and POMDPs with sparse rewards. These findings culminate in a set of preliminary guidelines for RL practitioners.

A key challenge of modern machine learning systems is to achieve Out-of-Distribution (OOD) generalization -- generalizing to target data whose distribution differs from that of source data. Despite its significant importance, the fundamental question of ``what are the most effective algorithms for OOD generalization'' remains open even under the standard setting of covariate shift. This paper addresses this fundamental question by proving that, surprisingly, classical Maximum Likelihood Estimation (MLE) purely using source data (without any modification) achieves the minimax optimality for covariate shift under the well-specified setting. That is, no algorithm performs better than MLE in this setting (up to a constant factor), justifying MLE is all you need. Our result holds for a very rich class of parametric models, and does not require any boundedness condition on the density ratio. We illustrate the wide applicability of our framework by instantiating it to three concrete examples -- linear regression, logistic regression, and phase retrieval. This paper further complement the study by proving that, under the misspecified setting, MLE is no longer the optimal choice, whereas Maximum Weighted Likelihood Estimator (MWLE) emerges as minimax optimal in certain scenarios.

We consider the problem of multi-objective alignment of foundation models with human preferences, which is a critical step towards helpful and harmless AI systems. However, it is generally costly and unstable to fine-tune large foundation models using reinforcement learning (RL), and the multi-dimensionality, heterogeneity, and conflicting nature of human preferences further complicate the alignment process. In this paper, we introduce Rewards-in-Context (RiC), which conditions the response of a foundation model on multiple rewards in its prompt context and applies supervised fine-tuning for alignment. The salient features of RiC are simplicity and adaptivity, as it only requires supervised fine-tuning of a single foundation model and supports dynamic adjustment for user preferences during inference time. Inspired by the analytical solution of an abstracted convex optimization problem, our dynamic inference-time adjustment method approaches the Pareto-optimal solution for multiple objectives. Empirical evidence demonstrates the efficacy of our method in aligning both Large Language Models (LLMs) and diffusion models to accommodate diverse rewards with only around 10% GPU hours compared with multi-objective RL baseline.

Bayesian optimization is an approach to optimizing objective functions that take a long time (minutes or hours) to evaluate. It is best-suited for optimization over continuous domains of less than 20 dimensions, and tolerates stochastic noise in function evaluations. It builds a surrogate for the objective and quantifies the uncertainty in that surrogate using a Bayesian machine learning technique, Gaussian process regression, and then uses an acquisition function defined from this surrogate to decide where to sample. In this tutorial, we describe how Bayesian optimization works, including Gaussian process regression and three common acquisition functions: expected improvement, entropy search, and knowledge gradient. We then discuss more advanced techniques, including running multiple function evaluations in parallel, multi-fidelity and multi-information source optimization, expensive-to-evaluate constraints, random environmental conditions, multi-task Bayesian optimization, and the inclusion of derivative information. We conclude with a discussion of Bayesian optimization software and future research directions in the field. Within our tutorial material we provide a generalization of expected improvement to noisy evaluations, beyond the noise-free setting where it is more commonly applied. This generalization is justified by a formal decision-theoretic argument, standing in contrast to previous ad hoc modifications.

We study the problem of classification with a reject option for a fixed predictor, applicable in natural language processing. We introduce a new problem formulation for this scenario, and an algorithm minimizing a new surrogate loss function. We provide a complete theoretical analysis of the surrogate loss function with a strong H-consistency guarantee. For evaluation, we choose the decontextualization task, and provide a manually-labelled dataset of 2mathord,000 examples. Our algorithm significantly outperforms the baselines considered, with a sim!!25% improvement in coverage when halving the error rate, which is only sim!! 3 % away from the theoretical limit.

Small sample sizes are common in many disciplines, which necessitates pooling roughly similar datasets across multiple institutions to study weak but relevant associations between images and disease outcomes. Such data often manifest shift/imbalance in covariates (i.e., secondary non-imaging data). Controlling for such nuisance variables is common within standard statistical analysis, but the ideas do not directly apply to overparameterized models. Consequently, recent work has shown how strategies from invariant representation learning provides a meaningful starting point, but the current repertoire of methods is limited to accounting for shifts/imbalances in just a couple of covariates at a time. In this paper, we show how viewing this problem from the perspective of Category theory provides a simple and effective solution that completely avoids elaborate multi-stage training pipelines that would otherwise be needed. We show the effectiveness of this approach via extensive experiments on real datasets. Further, we discuss how this style of formulation offers a unified perspective on at least 5+ distinct problem settings, from self-supervised learning to matching problems in 3D reconstruction.

Being able to provide explanations for a model's decision has become a central requirement for the development, deployment, and adoption of machine learning models. However, we are yet to understand what explanation methods can and cannot do. How do upstream factors such as data, model prediction, hyperparameters, and random initialization influence downstream explanations? While previous work raised concerns that explanations (E) may have little relationship with the prediction (Y), there is a lack of conclusive study to quantify this relationship. Our work borrows tools from causal inference to systematically assay this relationship. More specifically, we study the relationship between E and Y by measuring the treatment effect when intervening on their causal ancestors, i.e., on hyperparameters and inputs used to generate saliency-based Es or Ys. Our results suggest that the relationships between E and Y is far from ideal. In fact, the gap between 'ideal' case only increase in higher-performing models -- models that are likely to be deployed. Our work is a promising first step towards providing a quantitative measure of the relationship between E and Y, which could also inform the future development of methods for E with a quantitative metric.

A ubiquitous feature of data of our era is their extra-large sizes and dimensions. Analyzing such high-dimensional data poses significant challenges, since the feature dimension is often much larger than the sample size. This thesis introduces robust and computationally efficient methods to address several common challenges associated with high-dimensional data. In my first manuscript, I propose a coherent approach to variable screening that accommodates nonlinear associations. I develop a novel variable screening method that transcends traditional linear assumptions by leveraging mutual information, with an intended application in neuroimaging data. This approach allows for accurate identification of important variables by capturing nonlinear as well as linear relationships between the outcome and covariates. Building on this foundation, I develop new optimization methods for sparse estimation using nonconvex penalties in my second manuscript. These methods address notable challenges in current statistical computing practices, facilitating computationally efficient and robust analyses of complex datasets. The proposed method can be applied to a general class of optimization problems. In my third manuscript, I contribute to robust modeling of high-dimensional correlated observations by developing a mixed-effects model based on Tsallis power-law entropy maximization and discussed the theoretical properties of such distribution. This model surpasses the constraints of conventional Gaussian models by accommodating a broader class of distributions with enhanced robustness to outliers. Additionally, I develop a proximal nonlinear conjugate gradient algorithm that accelerates convergence while maintaining numerical stability, along with rigorous statistical properties for the proposed framework.

In this study, we approached the Hit Song Prediction problem, which aims to predict which songs will become Billboard hits. We gathered a dataset of nearly 18500 hit and non-hit songs and extracted their audio features using the Spotify Web API. We test four machine-learning models on our dataset. We were able to predict the Billboard success of a song with approximately 86\% accuracy. The most succesful algorithms were Random Forest and Support Vector Machine.

We introduce a boosting algorithm to pre-process data for fairness. Starting from an initial fair but inaccurate distribution, our approach shifts towards better data fitting while still ensuring a minimal fairness guarantee. To do so, it learns the sufficient statistics of an exponential family with boosting-compliant convergence. Importantly, we are able to theoretically prove that the learned distribution will have a representation rate and statistical rate data fairness guarantee. Unlike recent optimization based pre-processing methods, our approach can be easily adapted for continuous domain features. Furthermore, when the weak learners are specified to be decision trees, the sufficient statistics of the learned distribution can be examined to provide clues on sources of (un)fairness. Empirical results are present to display the quality of result on real-world data.